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    Chemistry

    Click the arrow to open the dropdown
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    Also known as: Akos024457628
    Molecular Formula
    C257H383N65O77S6
    Molecular Weight
    5808  g/mol
    InChI Key
    MWHYSTIDRRKBOD-UHFFFAOYSA-N
    Insulin (Human) Recombinant
    1 2D Structure

    Insulin (Human) Recombinant

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[[2-[[88-[[5-amino-2-[[2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoyl]amino]-42-[[2-[[2-[[5-amino-2-[[4-amino-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-47-[(3-amino-1-carboxy-3-oxopropyl)carbamoyl]-53-(2-amino-2-oxoethyl)-62-(3-amino-3-oxopropyl)-77-butan-2-yl-24,56-bis(2-carboxyethyl)-83-(1-hydroxyethyl)-36,71,80-tris(hydroxymethyl)-15,50,65-tris[(4-hydroxyphenyl)methyl]-33-(1H-imidazol-4-ylmethyl)-21-methyl-12,18,30,59,68-pentakis(2-methylpropyl)-8,11,14,17,20,23,26,29,32,35,38,41,49,52,55,58,61,64,67,70,73,76,79,82,85,87-hexacosaoxo-9,27-di(propan-2-yl)-3,4,44,45,90,91-hexathia-7,10,13,16,19,22,25,28,31,34,37,40,48,51,54,57,60,63,66,69,72,75,78,81,84,86-hexacosazabicyclo[72.11.7]dononacontane-6-carbonyl]amino]acetyl]amino]-5-[[1-[[2-[[1-[[1-[[1-[[1-[2-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)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/C257H383N65O77S6/c1-29-131(23)205(313-193(339)104-259)252(393)317-204(130(21)22)248(389)288-159(75-82-200(349)350)217(358)282-156(71-78-189(263)335)221(362)308-183-116-403-404-117-184-243(384)305-178(111-324)240(381)294-162(88-123(7)8)225(366)295-168(95-140-53-61-146(329)62-54-140)228(369)283-154(69-76-187(261)333)218(359)290-161(87-122(5)6)223(364)285-158(74-81-199(347)348)220(361)302-174(101-190(264)336)235(376)298-170(97-142-57-65-148(331)66-58-142)231(372)309-182(242(383)304-176(255(396)397)103-192(266)338)115-402-400-113-180(307-226(367)163(89-124(9)10)291-232(373)172(99-144-105-269-119-275-144)300-219(360)155(70-77-188(262)334)284-234(375)175(102-191(265)337)303-249(390)201(127(15)16)314-211(352)150(260)92-137-44-34-31-35-45-137)213(354)274-109-196(342)280-177(110-323)239(380)301-173(100-145-106-270-120-276-145)233(374)293-165(91-126(13)14)237(378)315-202(128(17)18)247(388)287-157(73-80-198(345)346)215(356)277-133(25)210(351)289-160(86-121(3)4)224(365)296-169(96-141-55-63-147(330)64-56-141)229(370)292-164(90-125(11)12)236(377)316-203(129(19)20)250(391)311-181(114-401-405-118-185(310-244(183)385)245(386)319-207(134(26)326)253(394)306-179(112-325)241(382)318-206(132(24)30-2)251(392)312-184)214(355)273-107-194(340)278-153(72-79-197(343)344)216(357)281-151(51-42-84-271-257(267)268)212(353)272-108-195(341)279-166(93-138-46-36-32-37-47-138)227(368)297-167(94-139-48-38-33-39-49-139)230(371)299-171(98-143-59-67-149(332)68-60-143)238(379)320-208(135(27)327)254(395)322-85-43-52-186(322)246(387)286-152(50-40-41-83-258)222(363)321-209(136(28)328)256(398)399/h31-39,44-49,53-68,105-106,119-136,150-186,201-209,323-332H,29-30,40-43,50-52,69-104,107-118,258-260H2,1-28H3,(H2,261,333)(H2,262,334)(H2,263,335)(H2,264,336)(H2,265,337)(H2,266,338)(H,269,275)(H,270,276)(H,272,353)(H,273,355)(H,274,354)(H,277,356)(H,278,340)(H,279,341)(H,280,342)(H,281,357)(H,282,358)(H,283,369)(H,284,375)(H,285,364)(H,286,387)(H,287,388)(H,288,389)(H,289,351)(H,290,359)(H,291,373)(H,292,370)(H,293,374)(H,294,381)(H,295,366)(H,296,365)(H,297,368)(H,298,376)(H,299,371)(H,300,360)(H,301,380)(H,302,361)(H,303,390)(H,304,383)(H,305,384)(H,306,394)(H,307,367)(H,308,362)(H,309,372)(H,310,385)(H,311,391)(H,312,392)(H,313,339)(H,314,352)(H,315,378)(H,316,377)(H,317,393)(H,318,382)(H,319,386)(H,320,379)(H,321,363)(H,343,344)(H,345,346)(H,347,348)(H,349,350)(H,396,397)(H,398,399)(H4,267,268,271)
    2.1.3 InChI Key
    MWHYSTIDRRKBOD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C)C1C(=O)NC2CSSCC(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(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(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)NC(=O)C(CC(C)C)NC(=O)C(CC5=CNC=N5)NC(=O)C(CCC(=O)N)NC(=O)C(CC(=O)N)NC(=O)C(C(C)C)NC(=O)C(CC6=CC=CC=C6)N)CO)CC7=CNC=N7)CC(C)C)C(C)C)CCC(=O)O)C)CC(C)C)CC8=CC=C(C=C8)O)CC(C)C)C(C)C)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CC9=CC=CC=C9)C(=O)NC(CC2=CC=CC=C2)C(=O)NC(CC2=CC=C(C=C2)O)C(=O)NC(C(C)O)C(=O)N2CCCC2C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)O)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
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Akos024457628

    2.3 Create Date
    2015-02-23
    3 Chemical and Physical Properties
    Molecular Weight 5808 g/mol
    Molecular Formula C257H383N65O77S6
    XLogP3-13.1
    Hydrogen Bond Donor Count78
    Hydrogen Bond Acceptor Count89
    Rotatable Bond Count179
    Exact Mass5805.6443599 g/mol
    Monoisotopic Mass5803.6376502 g/mol
    Topological Polar Surface Area2450 Ų
    Heavy Atom Count405
    Formal Charge0
    Complexity14600
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count52
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

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