
 CHEMBL1163460

148152  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1163460

>  <PubChem CID>
10909326

>  <Formula>
C53H69N11O13S2

>  <Molecular Weight>
1132.319000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-10-(4-aminobutyl)-19-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC(C)C(C(=O)O)NC(=O)C1CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)NC(=O)C(CC(=O)O)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)N[C@@H](C(C)C)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C53H69N11O13S2/c1-28(2)44(53(76)77)64-52(75)42-27-79-78-26-41(62-50(73)40(24-43(66)67)58-45(68)29(3)55)51(74)60-37(21-30-11-5-4-6-12-30)47(70)61-39(23-32-25-56-35-14-8-7-13-34(32)35)49(72)57-36(15-9-10-20-54)46(69)59-38(48(71)63-42)22-31-16-18-33(65)19-17-31/h4-8,11-14,16-19,25,28-29,36-42,44,56,65H,9-10,15,20-24,26-27,54-55H2,1-3H3,(H,57,72)(H,58,68)(H,59,69)(H,60,74)(H,61,70)(H,62,73)(H,63,71)(H,64,75)(H,66,67)(H,76,77)/t29-,36-,37-,38-,39-,40-,41-,42-,44-/m0/s1

>  <InChI Key>
MIDDXLODBRIHKS-LUFBBIINSA-N

