BM2
Summary
| Name: | S-(R*,R*)]-4-[AMINOIMINOMETHYL)AMINO]-N-[[1-[3-HYDROXY -2-[(2-NAPHTHALENYLSULFONYL)AMINO]-1-OXOPROPYL]-2-PYRROLIDINYL] METHYL]BUTANAMIDE |
| Synonyms: | BMS-186282 |
| Formula: | C23 H32 N6 O5 S |
| Formal charge: | 0 |
| Formula weight: | 504.602 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 4-carbamimidamido-N-({(2S)-1-[N-(naphthalen-2-ylsulfonyl)-L-seryl]pyrrolidin-2-yl}methyl)butanamide |
| OpenEye OEToolkits | 1.7.0 | 4-carbamimidamido-N-[[(2S)-1-[(2S)-3-hydroxy-2-(naphthalen-2-ylsulfonylamino)propanoyl]pyrrolidin-2-yl]methyl]butanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(N1C(CNC(=O)CCCNC(=[N@H])N)CCC1)C(NS(=O)(=O)c3cc2ccccc2cc3)CO |
| SMILES_CANONICAL | CACTVS | 3.370 | NC(=N)NCCCC(=O)NC[C@@H]1CCCN1C(=O)[C@H](CO)N[S](=O)(=O)c2ccc3ccccc3c2 |
| SMILES | CACTVS | 3.370 | NC(=N)NCCCC(=O)NC[CH]1CCCN1C(=O)[CH](CO)N[S](=O)(=O)c2ccc3ccccc3c2 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc2cc(ccc2c1)S(=O)(=O)N[C@@H](CO)C(=O)N3CCC[C@H]3CNC(=O)CCCNC(=N)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc2cc(ccc2c1)S(=O)(=O)NC(CO)C(=O)N3CCCC3CNC(=O)CCCNC(=N)N |
| InChI | InChI | 1.03 | InChI=1S/C23H32N6O5S/c24-23(25)26-11-3-8-21(31)27-14-18-7-4-12-29(18)22(32)20(15-30)28-35(33,34)19-10-9-16-5-1-2-6-17(16)13-19/h1-2,5-6,9-10,13,18,20,28,30H,3-4,7-8,11-12,14-15H2,(H,27,31)(H4,24,25,26)/t18-,20-/m0/s1 |
| InChIKey | InChI | 1.03 | NTVCMEJZWNSEFW-ICSRJNTNSA-N |
