M4Z
Summary
| Name: | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]azetidine-2-carboxamide |
| Formula: | C24 H36 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 456.581 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-(ethylamino)-2-oxoethyl]amino}acetyl]azetidine-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-(ethylamino)-2-oxidanylidene-ethyl]amino]ethanoyl]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)NCC)C2CCCCC2)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C24H36N6O3/c1-2-27-20(31)15-28-21(17-6-4-3-5-7-17)24(33)30-13-12-19(30)23(32)29-14-16-8-10-18(11-9-16)22(25)26/h8-11,17,19,21,28H,2-7,12-15H2,1H3,(H3,25,26)(H,27,31)(H,29,32)/t19-,21+/m0/s1 |
| InChIKey | InChI | 1.03 | HLAUGXKHYADQDF-PZJWPPBQSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | CCNC(=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)NCC)\N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N |
