3PZ

(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile

Created: 2010-12-17
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count67
Chiral Atom Count1
Bond Count71
Aromatic Bond Count23
2D diagram of 3PZ
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Chemical Component Summary

Name(3R)-3-benzyl-4-[(4-methoxyphenyl)sulfonyl]-1-[(1-methyl-1H-imidazol-5-yl)methyl]-2,3,4,5-tetrahydro-1H-1,4-benzodiazepine-7-carbonitrile
Systematic Name (OpenEye OEToolkits)(3R,4R)-4-(4-methoxyphenyl)sulfonyl-1-[(3-methylimidazol-4-yl)methyl]-3-(phenylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-7-carbonitrile
FormulaC29 H29 N5 O3 S
Molecular Weight527.637
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=S(=O)(c1ccc(OC)cc1)N3C(CN(c2c(cc(C#N)cc2)C3)Cc4cncn4C)Cc5ccccc5
SMILESCACTVS3.370COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[CH]2Cc4ccccc4)Cc5cncn5C)C#N
SMILESOpenEye OEToolkits1.7.0Cn1cncc1CN2CC(N(Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5
Canonical SMILESCACTVS3.370 COc1ccc(cc1)[S](=O)(=O)N2Cc3cc(ccc3N(C[C@H]2Cc4ccccc4)Cc5cncn5C)C#N
Canonical SMILESOpenEye OEToolkits1.7.0 Cn1cncc1CN2C[C@H]([N@@](Cc3c2ccc(c3)C#N)S(=O)(=O)c4ccc(cc4)OC)Cc5ccccc5
InChIInChI1.03 InChI=1S/C29H29N5O3S/c1-32-21-31-17-26(32)20-33-19-25(15-22-6-4-3-5-7-22)34(18-24-14-23(16-30)8-13-29(24)33)38(35,36)28-11-9-27(37-2)10-12-28/h3-14,17,21,25H,15,18-20H2,1-2H3/t25-/m1/s1
InChIKeyInChI1.03 BJWZXDNEKWSGQH-RUZDIDTESA-N

Related Resource References

Resource NameReference
PubChem 644328
ChEMBL CHEMBL1738728