
 CHEMBL3716029

 91 96  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3716029

>  <PubChem CID>
59819658

>  <Formula>
C38H42N8O3

>  <Molecular Weight>
658.807000

>  <IUPAC Name>
(2S)-5-(diaminomethylideneamino)-2-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(3-phenoxyphenyl)benzimidazol-1-yl]pentanamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1CN(CCN1C2=CC=CC(=C2)C)C(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC(=CC=C5)OC6=CC=CC=C6)C(CCCN=C(N)N)C(=O)N

>  <Isomeric SMILES>
CC1CN(CCN1C2=CC=CC(=C2)C)C(=O)C3=CC4=C(C=C3)N(C(=N4)C5=CC(=CC=C5)OC6=CC=CC=C6)[C@@H](CCCN=C(N)N)C(=O)N

>  <InChI Std. ID>
InChI=1S/C38H42N8O3/c1-25-9-6-11-29(21-25)45-20-19-44(24-26(45)2)37(48)28-16-17-33-32(23-28)43-36(46(33)34(35(39)47)15-8-18-42-38(40)41)27-10-7-14-31(22-27)49-30-12-4-3-5-13-30/h3-7,9-14,16-17,21-23,26,34H,8,15,18-20,24H2,1-2H3,(H2,39,47)(H4,40,41,42)/t26?,34-/m0/s1

>  <InChI Key>
UQVCYLRXNFFGEG-BFZOCEIISA-N

