
 CHEMBL3104639

131134  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3104639

>  <PubChem CID>
72793526

>  <Formula>
C47H62IN9O10S2

>  <Molecular Weight>
1104.090000

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

>  <XlogP>
0.7

>  <Hydrogen Bond Donors>
11

>  <Hydrogen Bond Acceptors>
14

>  <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=CC=C(C=C3)I)CC4=CC=CC=C4)NC(=O)C(C)N

>  <Isomeric SMILES>
C[C@@H](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=CC=C(C=C3)I)CCCCN)CC4=CC=C(C=C4)O)C(=O)N[C@@H](C(C)C)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C47H62IN9O10S2/c1-26(2)39(47(66)67)57-46(65)38-25-69-68-24-37(55-40(59)27(3)50)45(64)54-34(21-28-9-5-4-6-10-28)43(62)53-35(22-29-12-16-31(48)17-13-29)42(61)51-33(11-7-8-20-49)41(60)52-36(44(63)56-38)23-30-14-18-32(58)19-15-30/h4-6,9-10,12-19,26-27,33-39,58H,7-8,11,20-25,49-50H2,1-3H3,(H,51,61)(H,52,60)(H,53,62)(H,54,64)(H,55,59)(H,56,63)(H,57,65)(H,66,67)/t27-,33-,34-,35-,36-,37-,38-,39-/m0/s1

>  <InChI Key>
DYSIDVGQAIMCML-ZFCHPTNPSA-N

