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    Chemistry

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    Also known as: Sci des-(b30), Insulin, single chain des-(b30)-, Insulin (ox), 8a-l-threonine-10a-l-isoleucine-30b-de-l-alanine-, 39416-73-4
    Molecular Formula
    C253H376N64O75S6
    Molecular Weight
    5706  g/mol
    InChI Key
    KLLRRCNOCWDFMV-SEZFUXCESA-N
    Insulin Dalanted
    1 2D Structure

    Insulin Dalanted

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[2-[[(1R,6R,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S,42R,47R,50S,53S,56S,59S,62S,65S,68S,71S,74R,77S,80S,83S,88R)-88-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-6-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[[(1S)-3-amino-1-carboxy-3-oxopropyl]carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-[(2S)-butan-2-yl]-24,56-bis(2-carboxyethyl)-83-[(1R)-1-hydroxyethyl]-12,71,80-tris(hydroxymethyl)-33,50,65-tris[(4-hydroxyphenyl)methyl]-15-(1H-imidazol-5-ylmethyl)-27-methyl-18,30,36,59,68-pentakis(2-methylpropyl)-7,10,13,16,19,22,25,28,31,34,37,40,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-21,39-di(propan-2-yl)-3,4,44,45,90,91-hexathia-8,11,14,17,20,23,26,29,32,35,38,41,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-42-carbonyl]amino]acetyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
    2.1.2 InChI
    InChI=1S/C253H376N64O75S6/c1-28-130(23)203(309-191(333)103-255)248(386)313-202(129(21)22)244(382)283-156(74-81-198(343)344)214(352)278-153(70-77-187(259)329)218(356)304-181-115-396-397-116-182-239(377)301-176(110-319)236(374)290-160(87-122(7)8)221(359)291-166(94-138-52-60-144(323)61-53-138)224(362)279-151(68-75-185(257)327)215(353)286-159(86-121(5)6)219(357)281-155(73-80-197(341)342)217(355)298-172(100-188(260)330)231(369)294-168(96-140-56-64-146(325)65-57-140)227(365)305-180(238(376)300-174(252(391)392)102-190(262)332)114-395-394-113-179(211(349)269-106-192(334)274-150(71-78-195(337)338)213(351)277-149(50-41-83-267-253(263)264)209(347)268-107-193(335)275-164(92-136-45-35-31-36-46-136)223(361)293-165(93-137-47-37-32-38-48-137)226(364)295-169(97-141-58-66-147(326)67-59-141)234(372)316-206(134(27)322)250(388)317-84-42-51-184(317)242(380)284-157(251(389)390)49-39-40-82-254)307-246(384)201(128(19)20)312-232(370)162(89-124(11)12)288-225(363)167(95-139-54-62-145(324)63-55-139)292-220(358)158(85-120(3)4)285-207(345)132(25)273-212(350)154(72-79-196(339)340)282-243(381)200(127(17)18)311-233(371)163(90-125(13)14)289-229(367)171(99-143-105-266-119-272-143)297-235(373)175(109-318)276-194(336)108-270-210(348)178(112-393-398-117-183(306-240(181)378)241(379)315-205(133(26)321)249(387)302-177(111-320)237(375)314-204(131(24)29-2)247(385)308-182)303-222(360)161(88-123(9)10)287-228(366)170(98-142-104-265-118-271-142)296-216(354)152(69-76-186(258)328)280-230(368)173(101-189(261)331)299-245(383)199(126(15)16)310-208(346)148(256)91-135-43-33-30-34-44-135/h30-38,43-48,52-67,104-105,118-134,148-184,199-206,318-326H,28-29,39-42,49-51,68-103,106-117,254-256H2,1-27H3,(H2,257,327)(H2,258,328)(H2,259,329)(H2,260,330)(H2,261,331)(H2,262,332)(H,265,271)(H,266,272)(H,268,347)(H,269,349)(H,270,348)(H,273,350)(H,274,334)(H,275,335)(H,276,336)(H,277,351)(H,278,352)(H,279,362)(H,280,368)(H,281,357)(H,282,381)(H,283,382)(H,284,380)(H,285,345)(H,286,353)(H,287,366)(H,288,363)(H,289,367)(H,290,374)(H,291,359)(H,292,358)(H,293,361)(H,294,369)(H,295,364)(H,296,354)(H,297,373)(H,298,355)(H,299,383)(H,300,376)(H,301,377)(H,302,387)(H,303,360)(H,304,356)(H,305,365)(H,306,378)(H,307,384)(H,308,385)(H,309,333)(H,310,346)(H,311,371)(H,312,370)(H,313,386)(H,314,375)(H,315,379)(H,316,372)(H,337,338)(H,339,340)(H,341,342)(H,343,344)(H,389,390)(H,391,392)(H4,263,264,267)/t130-,131-,132-,133+,134+,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,158-,159-,160-,161-,162-,163-,164-,165-,166-,167-,168-,169-,170-,171-,172-,173-,174-,175-,176-,177-,178-,179-,180-,181-,182-,183-,184-,199-,200-,201-,202-,203-,204-,205-,206-/m0/s1
    2.1.3 InChI Key
    KLLRRCNOCWDFMV-SEZFUXCESA-N
    2.1.4 Canonical SMILES
    CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(CSSCC(C(=O)NCC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)NC(CC(=O)N)C(=O)O)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC5=CC=CC=C5)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CC7=CC=C(C=C7)O)C(=O)NC(C(C)O)C(=O)N8CCCC8C(=O)NC(CCCCN)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)C(CC(C)C)NC(=O)C(CC2=CN=CN2)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)N)C(=O)NC(C(=O)NC(C(=O)N1)CO)C(C)O)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)O)NC(=O)C(C(C)C)NC(=O)C(C(C)CC)NC(=O)CN
    2.1.5 Isomeric SMILES
    CC[C@H](C)[C@H]1C(=O)N[C@H]2CSSC[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC2=O)CO)CC(C)C)CC3=CC=C(C=C3)O)CCC(=O)N)CC(C)C)CCC(=O)O)CC(=O)N)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CC(=O)N)C(=O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)N[C@@H](CC7=CC=C(C=C7)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N8CCC[C@H]8C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)CC(C)C)CC9=CC=C(C=C9)O)CC(C)C)C)CCC(=O)O)C(C)C)CC(C)C)CC2=CN=CN2)CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)[C@@H](C)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)CN
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. Insulin, Single Chain Des-(b30)-

    2. Sci Des-(b30)

    2.2.2 Depositor-Supplied Synonyms

    1. Sci Des-(b30)

    2. Insulin, Single Chain Des-(b30)-

    3. Insulin (ox), 8a-l-threonine-10a-l-isoleucine-30b-de-l-alanine-

    4. 39416-73-4

    2.3 Create Date
    2014-03-02
    3 Chemical and Physical Properties
    Molecular Weight 5706 g/mol
    Molecular Formula C253H376N64O75S6
    XLogP3-12.2
    Hydrogen Bond Donor Count76
    Hydrogen Bond Acceptor Count87
    Rotatable Bond Count176
    Exact Mass5704.5966814 g/mol
    Monoisotopic Mass5702.5899718 g/mol
    Topological Polar Surface Area2400 Ų
    Heavy Atom Count398
    Formal Charge0
    Complexity14300
    Isotope Atom Count0
    Defined Atom Stereocenter Count50
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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