9MU
Summary
| Name: | (R)-N-((S)-1-CARBAMIMIDOYL-PIPERIDIN-3-YLMETHYL)-2-(NAPHTHALENE-2-SULFONYLAMINO)-3-PHENYL-PROPIONAMIDE |
| Formula: | C26 H31 N5 O3 S |
| Formal charge: | 0 |
| Formula weight: | 493.621 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-{[(3S)-1-carbamimidoylpiperidin-3-yl]methyl}-Nalpha-(naphthalen-2-ylsulfonyl)-D-phenylalaninamide |
| OpenEye OEToolkits | 1.9.2 | (2R)-N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]-2-(naphthalen-2-ylsulfonylamino)-3-phenyl-propanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(c2cc1ccccc1cc2)NC(C(=O)NCC3CCCN(C(=[N@H])N)C3)Cc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C26H31N5O3S/c27-26(28)31-14-6-9-20(18-31)17-29-25(32)24(15-19-7-2-1-3-8-19)30-35(33,34)23-13-12-21-10-4-5-11-22(21)16-23/h1-5,7-8,10-13,16,20,24,30H,6,9,14-15,17-18H2,(H3,27,28)(H,29,32)/t20-,24+/m0/s1 |
| InChIKey | InChI | 1.03 | WWJJOLLOSVQTGQ-GBXCKJPGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)N1CCC[C@@H](CNC(=O)[C@@H](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1 |
| SMILES | CACTVS | 3.385 | NC(=N)N1CCC[CH](CNC(=O)[CH](Cc2ccccc2)N[S](=O)(=O)c3ccc4ccccc4c3)C1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(\N)/N1CCC[C@H](C1)CNC(=O)[C@@H](Cc2ccccc2)NS(=O)(=O)c3ccc4ccccc4c3 |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1ccc(cc1)CC(C(=O)NCC2CCCN(C2)C(=N)N)NS(=O)(=O)c3ccc4ccccc4c3 |
