
 CHEMBL406891

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

>  <Chemical Name>
CHEMBL406891

>  <PubChem CID>
44285432

>  <Formula>
C52H67N15O9S2

>  <Molecular Weight>
1110.324000

>  <IUPAC Name>
(5R,8R,11S,14R,17S,20R)-N-[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]-20-[[(2S)-2-amino-3-phenylpropanoyl]amino]-14-benzyl-11-[3-(diaminomethylideneamino)propyl]-17-(1H-imidazol-5-ylmethyl)-8-(1H-indol-3-ylmethyl)-7,10,13,16,19-pentaoxo-1,2-dithia-6,9,12,15,18-pentazacyclohenicosane-5-carboxamide

>  <XlogP>
-0.2

>  <Hydrogen Bond Donors>
14

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CC(C(C(=O)N)NC(=O)C1CCSSCC(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=CN=CN5)NC(=O)C(CC6=CC=CC=C6)N)O

>  <Isomeric SMILES>
C[C@H]([C@@H](C(=O)N)NC(=O)[C@H]1CCSSC[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=CN=CN5)NC(=O)[C@H](CC6=CC=CC=C6)N)O

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

>  <InChI Key>
BGHGOKPNEQCGCY-RSTNRAGRSA-N

