M67
Summary
| Name: | (2S)-N-(4-CARBAMIMIDOYLBENZYL)-1-[(2R)-2-CYCLOHEXYL-2-{[2-OXO-2-(PROPYLAMINO)ETHYL]AMINO}ACETYL]AZETIDINE-2-CARBOXAMIDE |
| Formula: | C25 H38 N6 O3 |
| Formal charge: | 0 |
| Formula weight: | 470.608 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-N-(4-carbamimidoylbenzyl)-1-[(2R)-2-cyclohexyl-2-{[2-oxo-2-(propylamino)ethyl]amino}acetyl]azetidine-2-carboxamide |
| OpenEye OEToolkits | 1.9.2 | (2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[(2R)-2-cyclohexyl-2-[[2-oxidanylidene-2-(propylamino)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)NCCC)C2CCCCC2)CC3 |
| InChI | InChI | 1.03 | InChI=1S/C25H38N6O3/c1-2-13-28-21(32)16-29-22(18-6-4-3-5-7-18)25(34)31-14-12-20(31)24(33)30-15-17-8-10-19(11-9-17)23(26)27/h8-11,18,20,22,29H,2-7,12-16H2,1H3,(H3,26,27)(H,28,32)(H,30,33)/t20-,22+/m0/s1 |
| InChIKey | InChI | 1.03 | YEOMROVWVBLQCS-RBBKRZOGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCCNC(=O)CN[C@H](C1CCCCC1)C(=O)N2CC[C@H]2C(=O)NCc3ccc(cc3)C(N)=N |
| SMILES | CACTVS | 3.385 | CCCNC(=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)NCCC)\N |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCCNC(=O)CNC(C1CCCCC1)C(=O)N2CCC2C(=O)NCc3ccc(cc3)C(=N)N |
