MBM
Summary
| Name: | 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 |
| Formula: | C28 H32 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 516.591 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 11.02 | N-[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 |
| OpenEye OEToolkits | 1.6.1 | 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 |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 11.02 | O=C2N(CC(=O)N1CCCC1)CCCCC2N/C(=N\c4cc3c(oc(c3)C)cc4)NC(=O)c5cccnc5 |
| SMILES_CANONICAL | CACTVS | 3.352 | Cc1oc2ccc(cc2c1)N=C(N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5 |
| SMILES | CACTVS | 3.352 | Cc1oc2ccc(cc2c1)N=C(N[CH]3CCCCN(CC(=O)N4CCCC4)C3=O)NC(=O)c5cccnc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | Cc1cc2cc(ccc2o1)/N=C(\N[C@H]3CCCCN(C3=O)CC(=O)N4CCCC4)/NC(=O)c5cccnc5 |
| SMILES | OpenEye OEToolkits | 1.7.0 | Cc1cc2cc(ccc2o1)N=C(NC3CCCCN(C3=O)CC(=O)N4CCCC4)NC(=O)c5cccnc5 |
| InChI | InChI | 1.03 | 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 |
| InChIKey | InChI | 1.03 | GNYXHJVKEWBHAI-QHCPKHFHSA-N |
