MBM

N-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide

Created:2009-10-22
Last modified:  2011-06-04

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Chemical Details

Formal Charge0
Atom Count70
Chiral Atom Count1
Bond Count74
Aromatic Bond Count16
2D diagram of MBM
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Chemical Component Summary

NameN-{N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl}pyridine-3-carboxamide
Systematic Name (OpenEye OEToolkits)N-[(E)-N'-(2-methyl-1-benzofuran-5-yl)-N-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-yl-ethyl)azepan-3-yl]carbamimidoyl]pyridine-3-carboxamide
FormulaC28 H32 N6 O4
Molecular Weight516.591
TypeNON-POLYMER

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs11.02O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5
SMILESCACTVS3.352Cc1oc2ccc(cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
SMILESOpenEye OEToolkits1.7.0Cc1cc2cc(ccc2o1)N=C(NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5
Canonical SMILESCACTVS3.352 Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5
Canonical SMILESOpenEye OEToolkits1.7.0 Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5
InChIInChI1.03 InChI=1S/C28H32N6O4/c1-19-15-21-16-22(9-10-24(21)38-19)30-28(32-26(36)20-7-6-11-29-17-20)31-23-8-2-3-14-34(27(23)37)18-25(35)33-12-4-5-13-33/h6-7,9-11,15-17,23H,2-5,8,12-14,18H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
InChIKeyInChI1.03 GNYXHJVKEWBHAI-QHCPKHFHSA-N

Related Resource References

Resource NameReference
Pharos CHEMBL567904
PubChem 44473086
ChEMBL CHEMBL567904