3BN

3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE

Created: 2005-10-12
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count71
Chiral Atom Count2
Bond Count74
Aromatic Bond Count18
2D diagram of 3BN
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Chemical Component Summary

Name3-BENZOYL-N-[(1S,2R)-1-BENZYL-3-(CYCLOPROPYLAMINO)-2-HYDROXYPROPYL]-5-[METHYL(METHYLSULFONYL)AMINO]BENZAMIDE
Systematic Name (OpenEye OEToolkits)N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenyl-butan-2-yl]-3-(methyl-methylsulfonyl-amino)-5-(phenylcarbonyl)benzamide
FormulaC29 H33 N3 O5 S
Molecular Weight535.654
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs10.04O=S(=O)(N(c2cc(C(=O)c1ccccc1)cc(c2)C(=O)NC(C(O)CNC3CC3)Cc4ccccc4)C)C
SMILESCACTVS3.341CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[CH](Cc3ccccc3)[CH](O)CNC4CC4)[S](C)(=O)=O
SMILESOpenEye OEToolkits1.5.0CN(c1cc(cc(c1)C(=O)NC(Cc2ccccc2)C(CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
Canonical SMILESCACTVS3.341 CN(c1cc(cc(c1)C(=O)c2ccccc2)C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC4CC4)[S](C)(=O)=O
Canonical SMILESOpenEye OEToolkits1.5.0 CN(c1cc(cc(c1)C(=O)N[C@@H](Cc2ccccc2)[C@@H](CNC3CC3)O)C(=O)c4ccccc4)S(=O)(=O)C
InChIInChI1.03 InChI=1S/C29H33N3O5S/c1-32(38(2,36)37)25-17-22(28(34)21-11-7-4-8-12-21)16-23(18-25)29(35)31-26(15-20-9-5-3-6-10-20)27(33)19-30-24-13-14-24/h3-12,16-18,24,26-27,30,33H,13-15,19H2,1-2H3,(H,31,35)/t26-,27+/m0/s1
InChIKeyInChI1.03 WCVRLSCSQDAERN-RRPNLBNLSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL202602
PubChem 5327063
ChEMBL CHEMBL202602