
 CHEMBL3717681

 78 82  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3717681

>  <PubChem CID>
59819673

>  <Formula>
C33H34N8O3

>  <Molecular Weight>
590.688000

>  <IUPAC Name>
1-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(3-phenoxyphenyl)-N-(2-pyridin-2-ylethyl)benzimidazole-5-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3C(CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NCCC5=CC=CC=N5

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)C3=NC4=C(N3[C@@H](CCCN=C(N)N)C(=O)N)C=CC(=C4)C(=O)NCCC5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C33H34N8O3/c34-30(42)29(13-7-18-39-33(35)36)41-28-15-14-23(32(43)38-19-16-24-9-4-5-17-37-24)21-27(28)40-31(41)22-8-6-12-26(20-22)44-25-10-2-1-3-11-25/h1-6,8-12,14-15,17,20-21,29H,7,13,16,18-19H2,(H2,34,42)(H,38,43)(H4,35,36,39)/t29-/m0/s1

>  <InChI Key>
WHNYQHWYHHGWHD-LJAQVGFWSA-N

