
 CHEMBL577772

120125  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL577772

>  <PubChem CID>
10898288

>  <Formula>
C47H55N9O7S2

>  <Molecular Weight>
922.133000

>  <IUPAC Name>
(4R,7S,10S,13S,16S,19R)-19-acetamido-10-(4-aminobutyl)-16-benzyl-13-(1H-indol-3-ylmethyl)-7-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(=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=CC6=CC=CC=C6C=C5)C(=O)N

>  <Isomeric SMILES>
CC(=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=CC6=CC=CC=C6C=C5)C(=O)N

>  <InChI Std. ID>
InChI=1S/C47H55N9O7S2/c1-28(57)51-41-27-65-64-26-40(42(49)58)56-45(61)38(23-30-18-19-31-13-5-6-14-32(31)21-30)53-43(59)36(17-9-10-20-48)52-46(62)39(24-33-25-50-35-16-8-7-15-34(33)35)55-44(60)37(54-47(41)63)22-29-11-3-2-4-12-29/h2-8,11-16,18-19,21,25,36-41,50H,9-10,17,20,22-24,26-27,48H2,1H3,(H2,49,58)(H,51,57)(H,52,62)(H,53,59)(H,54,63)(H,55,60)(H,56,61)/t36-,37-,38-,39-,40-,41-/m0/s1

>  <InChI Key>
KCYDLXWKBUOGOM-SKGSPYGFSA-N

