
 CHEMBL1165765

104107  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1165765

>  <PubChem CID>
10887289

>  <Formula>
C37H49N9O7S2

>  <Molecular Weight>
795.975000

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

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
9

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C)C(=O)N

>  <Isomeric SMILES>
C[C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCCN)CC2=CNC3=CC=CC=C32)CC4=CC=CC=C4)NC(=O)C)C(=O)N

>  <InChI Std. ID>
InChI=1S/C37H49N9O7S2/c1-21-33(49)46-30(32(39)48)19-54-55-20-31(42-22(2)47)37(53)44-28(16-23-10-4-3-5-11-23)35(51)45-29(17-24-18-40-26-13-7-6-12-25(24)26)36(52)43-27(34(50)41-21)14-8-9-15-38/h3-7,10-13,18,21,27-31,40H,8-9,14-17,19-20,38H2,1-2H3,(H2,39,48)(H,41,50)(H,42,47)(H,43,52)(H,44,53)(H,45,51)(H,46,49)/t21-,27-,28-,29-,30-,31-/m0/s1

>  <InChI Key>
MOJPOINJDNAUNK-RBKWUFDTSA-N

