MVF
Summary
| Name: | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide |
| Formula: | C22 H32 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 428.528 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-{(2R)-2-[(2-amino-2-oxoethyl)amino]-2-cyclohexylacetyl}-N-(4-carbamimidoylbenzyl)azetidine-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-1-[(2R)-2-[(2-azanyl-2-oxidanylidene-ethyl)amino]-2-cyclohexyl-ethanoyl]-N-[(4-carbamimidoylphenyl)methyl]azetidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)C(NCC(=O)N)C2CCCCC2)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C22H32N6O3/c23-18(29)13-26-19(15-4-2-1-3-5-15)22(31)28-11-10-17(28)21(30)27-12-14-6-8-16(9-7-14)20(24)25/h6-9,15,17,19,26H,1-5,10-13H2,(H2,23,29)(H3,24,25)(H,27,30)/t17-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | HGGAEWPXSYIPSZ-PKOBYXMFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | NC(=O)CN[CH](C1CCCCC1)C(=O)N2CC[CH]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCN2C(=O)[C@@H](C3CCCCC3)NCC(=O)N)\N |
| SMILES | OpenEye OEToolkits | 1.9.2 | c1cc(ccc1CNC(=O)C2CCN2C(=O)C(C3CCCCC3)NCC(=O)N)C(=N)N |
