RA4
Summary
| Name: | N-(4-NITROBENZOYL)-L-LEUCYL-N-(4-{[AMINO(IMINO)METHYL]AMINO}BUTYL)-L-PROLINAMIDE |
| Synonyms: | 1-GUANIDINO-4-(N-NITRO-BENZOYLAMINO-L-LEUCYL-L-PROLYLAMINO)BUTANE |
| Formula: | C23 H35 N7 O5 |
| Formal charge: | 0 |
| Formula weight: | 489.568 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-nitrobenzoyl)-L-leucyl-N-(4-carbamimidamidobutyl)-L-prolinamide |
| OpenEye OEToolkits | 1.7.0 | (2S)-N-(4-carbamimidamidobutyl)-1-[(2S)-4-methyl-2-[(4-nitrophenyl)carbonylamino]pentanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCCCNC(=[N@H])N)C2N(C(=O)C(NC(=O)c1ccc([N+]([O-])=O)cc1)CC(C)C)CCC2 |
| InChI | InChI | 1.03 | InChI=1S/C23H35N7O5/c1-15(2)14-18(28-20(31)16-7-9-17(10-8-16)30(34)35)22(33)29-13-5-6-19(29)21(32)26-11-3-4-12-27-23(24)25/h7-10,15,18-19H,3-6,11-14H2,1-2H3,(H,26,32)(H,28,31)(H4,24,25,27)/t18-,19-/m0/s1 |
| InChIKey | InChI | 1.03 | FIZYZWLGMGGGBJ-OALUTQOASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[C@H]2C(=O)NCCCCNC(N)=N |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)c1ccc(cc1)[N+]([O-])=O)C(=O)N2CCC[CH]2C(=O)NCCCCNC(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)c2ccc(cc2)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.7.5 | CC(C)CC(C(=O)N1CCCC1C(=O)NCCCCNC(=N)N)NC(=O)c2ccc(cc2)[N+](=O)[O-] |
