4AI
Summary
| Name: | (3S)-N-[(2S)-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide |
| Synonyms: | PS372424 |
| Formula: | C33 H44 N6 O4 |
| Formal charge: | 0 |
| Formula weight: | 588.74 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-~{N}-[(2~{S})-5-carbamimidamido-1-(cyclohexylmethylamino)-1-oxidanylidene-pentan-2-yl]-2-(4-oxidanylidene-4-phenyl-butanoyl)-3,4-dihydro-1~{H}-isoquinoline-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1 |
| InChIKey | InChI | 1.06 | KEDBAZLDJVHMAV-NSOVKSMOSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](NC(=O)[CH]1Cc2ccccc2CN1C(=O)CCC(=O)c3ccccc3)C(=O)NCC4CCCCC4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | [H]/N=C(/N)\NCCC[C@@H](C(=O)NCC1CCCCC1)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c4ccccc4 |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1ccc(cc1)C(=O)CCC(=O)N2Cc3ccccc3CC2C(=O)NC(CCCNC(=N)N)C(=O)NCC4CCCCC4 |
