
 CHEMBL2371143

199202  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL2371143

>  <PubChem CID>
10102983

>  <Formula>
C65H102N18O13S

>  <Molecular Weight>
1375.704000

>  <IUPAC Name>
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylbutan-2-yl]amino]-1-oxo-3-phenylbutan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

>  <XlogP>
-1.7

>  <Hydrogen Bond Donors>
15

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C1=CC=CC=C1)NC(=O)C(C(C)C2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(CCC(=O)N)NC(=O)C3CCCN3C(=O)C(CCCCN)NC(=O)C4CCCN4C(=O)C(CCCN=C(N)N)N

>  <Isomeric SMILES>
C[C@@H](C1=CC=CC=C1)[C@@H](C(=O)N[C@@H]([C@@H](C)C2=CC=CC=C2)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N

>  <InChI Std. ID>
InChI=1S/C65H102N18O13S/c1-37(2)35-47(58(90)76-43(55(70)87)29-34-97-5)75-52(86)36-74-61(93)53(38(3)40-17-8-6-9-18-40)81-62(94)54(39(4)41-19-10-7-11-20-41)80-57(89)45(26-28-51(69)85)77-56(88)44(25-27-50(68)84)78-59(91)49-24-16-33-83(49)64(96)46(22-12-13-30-66)79-60(92)48-23-15-32-82(48)63(95)42(67)21-14-31-73-65(71)72/h6-11,17-20,37-39,42-49,53-54H,12-16,21-36,66-67H2,1-5H3,(H2,68,84)(H2,69,85)(H2,70,87)(H,74,93)(H,75,86)(H,76,90)(H,77,88)(H,78,91)(H,79,92)(H,80,89)(H,81,94)(H4,71,72,73)/t38-,39-,42-,43-,44-,45-,46-,47-,48-,49-,53-,54-/m0/s1

>  <InChI Key>
BOEJIYJVJIEUMU-YHRXRORMSA-N

