
 CHEMBL1165767

143147  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165767

>  <PubChem CID>
46907606

>  <Formula>
C51H66N12O12S2

>  <Molecular Weight>
1103.281000

>  <IUPAC Name>
(2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-4-amino-2-[[(2S)-2-aminopropanoyl]amino]-4-oxobutanoyl]amino]-10-(4-aminobutyl)-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]propanoic acid

>  <XlogP>
-2.5

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
16

>  <Canonical SMILES>
CC(C(=O)NC(CC(=O)N)C(=O)NC1CSSCC(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC2=CC=CC=C2)CC3=CNC4=CC=CC=C43)CCCCN)CC5=CC=C(C=C5)O)C(=O)NC(C)C(=O)O)N

>  <Isomeric SMILES>
C[C@@H](C(=O)N[C@@H](CC(=O)N)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(=O)O)N

>  <InChI Std. ID>
InChI=1S/C51H66N12O12S2/c1-27(53)43(66)58-39(23-42(54)65)48(71)63-41-26-77-76-25-40(49(72)56-28(2)51(74)75)62-46(69)37(21-30-15-17-32(64)18-16-30)59-44(67)35(14-8-9-19-52)57-47(70)38(22-31-24-55-34-13-7-6-12-33(31)34)61-45(68)36(60-50(41)73)20-29-10-4-3-5-11-29/h3-7,10-13,15-18,24,27-28,35-41,55,64H,8-9,14,19-23,25-26,52-53H2,1-2H3,(H2,54,65)(H,56,72)(H,57,70)(H,58,66)(H,59,67)(H,60,73)(H,61,68)(H,62,69)(H,63,71)(H,74,75)/t27-,28-,35-,36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
BLICVBXAQIYYJW-UZXJSEJMSA-N

