00L
Summary
| Name: | (1S,7S)-7-amino-7-benzyl-N-[(1S)-4-carbamimidamido-1-{(1S)-1-hydroxy-2-oxo-2-[(2-phenylethyl)amino]ethyl}butyl]-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
| Synonyms: | MOL-126 |
| Formula: | C30 H42 N8 O4 |
| Formal charge: | 0 |
| Formula weight: | 578.706 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,7S)-7-amino-7-benzyl-N-{(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-[(2-phenylethyl)amino]hexan-3-yl}-8-oxohexahydro-1H-pyrazolo[1,2-a]pyridazine-1-carboxamide |
| OpenEye OEToolkits | 1.7.0 | (3S,6S,9S)-6-azanyl-N-[(2S,3S)-6-carbamimidamido-2-hydroxy-1-oxo-1-(phenethylamino)hexan-3-yl]-5-oxo-6-(phenylmethyl)-2,3,7,8-tetrahydro-1H-pyrazolo[1,2-a]pyridazine-3-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCc1ccccc1)C(O)C(NC(=O)C3N2C(=O)C(N)(CCN2CC3)Cc4ccccc4)CCCNC(=[N@H])N |
| InChI | InChI | 1.03 | InChI=1S/C30H42N8O4/c31-29(32)35-16-7-12-23(25(39)27(41)34-17-13-21-8-3-1-4-9-21)36-26(40)24-14-18-37-19-15-30(33,28(42)38(24)37)20-22-10-5-2-6-11-22/h1-6,8-11,23-25,39H,7,12-20,33H2,(H,34,41)(H,36,40)(H4,31,32,35)/t23-,24-,25-,30+/m0/s1 |
| InChIKey | InChI | 1.03 | BCHJOEWNJFXZEK-DNHJLFCISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NC(=N)NCCC[C@H](NC(=O)[C@@H]1CCN2CC[C@@](N)(Cc3ccccc3)C(=O)N12)[C@H](O)C(=O)NCCc4ccccc4 |
| SMILES | CACTVS | 3.385 | NC(=N)NCCC[CH](NC(=O)[CH]1CCN2CC[C](N)(Cc3ccccc3)C(=O)N12)[CH](O)C(=O)NCCc4ccccc4 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.5 | [H]/N=C(\N)/NCCC[C@@H]([C@@H](C(=O)NCCc1ccccc1)O)NC(=O)[C@@H]2CCN3N2C(=O)[C@@](CC3)(Cc4ccccc4)N |
| SMILES | OpenEye OEToolkits | 1.7.5 | c1ccc(cc1)CCNC(=O)C(C(CCCNC(=N)N)NC(=O)C2CCN3N2C(=O)C(CC3)(Cc4ccccc4)N)O |
