N5N
Summary
| Name: | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl] -cyclopropyl-amino]ethanoic acid |
| Synonyms: | NAPSAGATRAN Ro-46-6240 |
| Formula: | C26 H34 N6 O6 S |
| Formal charge: | 0 |
| Formula weight: | 558.65 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-N~2~-(naphthalen-2-ylsulfonyl)-L-asparaginyl-N-cyclopropylglycine |
| OpenEye OEToolkits | 1.7.6 | 2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxidanylidene-butanoyl]-cyclopropyl-amino]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)CN(C(=O)C(NS(=O)(=O)c2cc1ccccc1cc2)CC(=O)NCC3CCCN(C(=[N@H])N)C3)C4CC4 |
| InChI | InChI | 1.03 | InChI=1S/C26H34N6O6S/c27-26(28)31-11-3-4-17(15-31)14-29-23(33)13-22(25(36)32(16-24(34)35)20-8-9-20)30-39(37,38)21-10-7-18-5-1-2-6-19(18)12-21/h1-2,5-7,10,12,17,20,22,30H,3-4,8-9,11,13-16H2,(H3,27,28)(H,29,33)(H,34,35)/t17-,22-/m0/s1 |
| InChIKey | InChI | 1.03 | BYDKEYCXCIVOOV-JTSKRJEESA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)N1CCC[C@@H](CNC(=O)C[C@H](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1 |
| SMILES | CACTVS | 3.370 | NC(=N)N1CCC[CH](CNC(=O)C[CH](N[S](=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(O)=O)C4CC4)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | [H]/N=C(/N)\N1CCC[C@H](C1)CNC(=O)C[C@@H](C(=O)N(CC(=O)O)C2CC2)NS(=O)(=O)c3ccc4ccccc4c3 |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc2cc(ccc2c1)S(=O)(=O)NC(CC(=O)NCC3CCCN(C3)C(=N)N)C(=O)N(CC(=O)O)C4CC4 |
