
 CHEMBL1165764

138141  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165764

>  <PubChem CID>
10920221

>  <Formula>
C47H65N11O13S2

>  <Molecular Weight>
1056.221000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
17

>  <Canonical SMILES>
CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)C(CC(=O)O)NC(=O)C(C)N)C(=O)NC(C(C)C)C(=O)O)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)O)CC2=CC=C(C=C2)O)CCCCN)CC3=CNC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C47H65N11O13S2/c1-23(2)38(47(70)71)58-46(69)36-22-73-72-21-35(56-44(67)34(19-37(60)61)53-39(62)24(3)49)45(68)51-25(4)40(63)54-33(18-27-20-50-30-10-6-5-9-29(27)30)43(66)52-31(11-7-8-16-48)41(64)55-32(42(65)57-36)17-26-12-14-28(59)15-13-26/h5-6,9-10,12-15,20,23-25,31-36,38,50,59H,7-8,11,16-19,21-22,48-49H2,1-4H3,(H,51,68)(H,52,66)(H,53,62)(H,54,63)(H,55,64)(H,56,67)(H,57,65)(H,58,69)(H,60,61)(H,70,71)/t24-,25-,31-,32-,33-,34-,35-,36-,38-/m0/s1

>  <InChI Key>
JCYNYRUOLMRCNG-QKOWXXQQSA-N

