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    Chemistry

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    Also known as: 12584-58-6, Dtxsid60154957
    Molecular Formula
    C256H381N65O76S6
    Molecular Weight
    5778  g/mol
    InChI Key
    NOESYZHRGYRDHS-ZYCCASTOSA-N
    Insulin, Regular, Pork
    1 2D Structure

    Insulin, Regular, Pork

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (4S)-4-[[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]-5-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-6-amino-1-[[(1S)-1-carboxyethyl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
    2.1.2 InChI
    InChI=1S/C256H381N65O76S6/c1-29-131(23)205(313-193(337)104-258)251(391)317-204(130(21)22)247(387)288-159(75-82-200(347)348)217(357)282-156(71-78-189(262)333)221(361)308-183-116-401-402-117-184-242(382)305-178(111-323)239(379)294-162(88-123(7)8)224(364)295-168(95-140-53-61-146(327)62-54-140)227(367)283-154(69-76-187(260)331)218(358)290-161(87-122(5)6)222(362)285-158(74-81-199(345)346)220(360)302-174(101-190(263)334)234(374)298-170(97-142-57-65-148(329)66-58-142)230(370)309-182(241(381)304-176(255(396)397)103-192(265)336)115-400-399-114-181(213(353)272-107-194(338)278-153(72-79-197(341)342)216(356)281-151(51-42-84-270-256(266)267)211(351)271-108-195(339)279-166(93-138-46-36-32-37-47-138)226(366)297-167(94-139-48-38-33-39-49-139)229(369)299-171(98-143-59-67-149(330)68-60-143)237(377)320-208(136(28)326)253(393)321-85-43-52-186(321)245(385)286-152(50-40-41-83-257)214(354)277-134(26)254(394)395)311-249(389)203(129(19)20)316-235(375)164(90-125(11)12)292-228(368)169(96-141-55-63-147(328)64-56-141)296-223(363)160(86-121(3)4)289-209(349)133(25)276-215(355)157(73-80-198(343)344)287-246(386)202(128(17)18)315-236(376)165(91-126(13)14)293-232(372)173(100-145-106-269-120-275-145)301-238(378)177(110-322)280-196(340)109-273-212(352)180(113-398-403-118-185(310-243(183)383)244(384)319-207(135(27)325)252(392)306-179(112-324)240(380)318-206(132(24)30-2)250(390)312-184)307-225(365)163(89-124(9)10)291-231(371)172(99-144-105-268-119-274-144)300-219(359)155(70-77-188(261)332)284-233(373)175(102-191(264)335)303-248(388)201(127(15)16)314-210(350)150(259)92-137-44-34-31-35-45-137/h31-39,44-49,53-68,105-106,119-136,150-186,201-208,322-330H,29-30,40-43,50-52,69-104,107-118,257-259H2,1-28H3,(H2,260,331)(H2,261,332)(H2,262,333)(H2,263,334)(H2,264,335)(H2,265,336)(H,268,274)(H,269,275)(H,271,351)(H,272,353)(H,273,352)(H,276,355)(H,277,354)(H,278,338)(H,279,339)(H,280,340)(H,281,356)(H,282,357)(H,283,367)(H,284,373)(H,285,362)(H,286,385)(H,287,386)(H,288,387)(H,289,349)(H,290,358)(H,291,371)(H,292,368)(H,293,372)(H,294,379)(H,295,364)(H,296,363)(H,297,366)(H,298,374)(H,299,369)(H,300,359)(H,301,378)(H,302,360)(H,303,388)(H,304,381)(H,305,382)(H,306,392)(H,307,365)(H,308,361)(H,309,370)(H,310,383)(H,311,389)(H,312,390)(H,313,337)(H,314,350)(H,315,376)(H,316,375)(H,317,391)(H,318,380)(H,319,384)(H,320,377)(H,341,342)(H,343,344)(H,345,346)(H,347,348)(H,394,395)(H,396,397)(H4,266,267,270)/t131-,132-,133-,134-,135+,136+,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-,185-,186-,201-,202-,203-,204-,205-,206-,207-,208-/m0/s1
    2.1.3 InChI Key
    NOESYZHRGYRDHS-ZYCCASTOSA-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)NC(C)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)N[C@@H](C)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 Depositor-Supplied Synonyms

    1. 12584-58-6

    2. Dtxsid60154957

    2.3 Create Date
    2007-07-03
    3 Chemical and Physical Properties
    Molecular Weight 5778 g/mol
    Molecular Formula C256H381N65O76S6
    XLogP3-12.5
    Hydrogen Bond Donor Count77
    Hydrogen Bond Acceptor Count88
    Rotatable Bond Count178
    Exact Mass5775.6337952 g/mol
    Monoisotopic Mass5773.6270855 g/mol
    Topological Polar Surface Area2430 Ų
    Heavy Atom Count403
    Formal Charge0
    Complexity14500
    Isotope Atom Count0
    Defined Atom Stereocenter Count51
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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