
 CHEMBL407098

145150  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL407098

>  <PubChem CID>
44285417

>  <Formula>
C52H67N15O9S2

>  <Molecular Weight>
1110.324000

>  <IUPAC Name>
(4R,7R,10S,13R,16S,19S)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-19-[[(2R)-2-amino-3-phenylpropanoyl]amino]-13-benzyl-10-[3-(diaminomethylideneamino)propyl]-16-(1H-imidazol-2-ylmethyl)-7-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacyclohenicosane-4-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C(C(=O)N)NC(=O)C1CSSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=NC=CN5)NC(=O)C(CC6=CC=CC=C6)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@@H]1CSSCC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CNC3=CC=CC=C32)CCCN=C(N)N)CC4=CC=CC=C4)CC5=NC=CN5)NC(=O)[C@@H](CC6=CC=CC=C6)N)O

>  <InChI Std. ID>
InChI=1S/C52H67N15O9S2/c1-29(68)43(44(54)69)67-51(76)41-28-78-77-22-18-37(61-45(70)34(53)23-30-11-4-2-5-12-30)47(72)65-40(26-42-57-20-21-58-42)50(75)63-38(24-31-13-6-3-7-14-31)48(73)62-36(17-10-19-59-52(55)56)46(71)64-39(49(74)66-41)25-32-27-60-35-16-9-8-15-33(32)35/h2-9,11-16,20-21,27,29,34,36-41,43,60,68H,10,17-19,22-26,28,53H2,1H3,(H2,54,69)(H,57,58)(H,61,70)(H,62,73)(H,63,75)(H,64,71)(H,65,72)(H,66,74)(H,67,76)(H4,55,56,59)/t29-,34-,36+,37+,38-,39-,40+,41+,43+/m1/s1

>  <InChI Key>
BZDZZDYEIZSVNL-XJUKQGPFSA-N

