GG4
Summary
| Name: | (2S,3AS,7AS)-1-[(2S)-2-{[(2S)-2-CYCLOHEXYL-2-({[(2R)-4-NITRO-2H-PYRROL-2-YL]CARBONYL}AMINO)ACETYL]AMINO}-3,3-DIMETHYLBUTANOYL]-N-{(1S)-1-[(1R)-2-(CYCLOPROPYLAMINO)-1-HYDROXY-2-OXOETHYL]BUTYL}OCTAHYDRO-1H-INDOLE-2-CARBOXAMIDE |
| Formula: | C37 H57 N7 O8 |
| Formal charge: | 0 |
| Formula weight: | 727.891 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S,3aS,7aS)-1-[(2S)-2-{[(2S)-2-cyclohexyl-2-({[(2R)-4-nitro-2H-pyrrol-2-yl]carbonyl}amino)acetyl]amino}-3,3-dimethylbutanoyl]-N-{(1S)-1-[(1R)-2-(cyclopropylamino)-1-hydroxy-2-oxoethyl]butyl}octahydro-1H-indole-2-carboxamide (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S,3aS,7aS)-1-[(2S)-2-[[(2S)-2-cyclohexyl-2-[(4-nitro-2H-pyrrol-2-yl)carbonylamino]ethanoyl]amino]-3,3-dimethyl-butanoyl]-N-[(2R,3S)-1-(cyclopropylamino)-2-hydroxy-1-oxo-hexan-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(NC(C(=O)NC(C(=O)N2C(C(=O)NC(C(O)C(=O)NC1CC1)CCC)CC3CCCCC23)C(C)(C)C)C4CCCCC4)C5N=CC([N+](=O)[O-])=C5 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCC[C@H](NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[C@@H](O)C(=O)NC5CC5 |
| SMILES | CACTVS | 3.341 | CCC[CH](NC(=O)[CH]1C[CH]2CCCC[CH]2N1C(=O)[CH](NC(=O)[CH](NC(=O)[CH]3C=C(C=N3)[N+]([O-])=O)C4CCCCC4)C(C)(C)C)[CH](O)C(=O)NC5CC5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCC[C@@H]([C@H](C(=O)NC1CC1)O)NC(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3N2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-] |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCC(C(C(=O)NC1CC1)O)NC(=O)C2CC3CCCCC3N2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5C=C(C=N5)[N+](=O)[O-] |
| InChI | InChI | 1.03 | InChI=1S/C37H57N7O8/c1-5-11-25(30(45)35(49)39-23-16-17-23)40-33(47)28-18-22-14-9-10-15-27(22)43(28)36(50)31(37(2,3)4)42-34(48)29(21-12-7-6-8-13-21)41-32(46)26-19-24(20-38-26)44(51)52/h19-23,25-31,45H,5-18H2,1-4H3,(H,39,49)(H,40,47)(H,41,46)(H,42,48)/t22-,25-,26+,27-,28-,29-,30+,31+/m0/s1 |
| InChIKey | InChI | 1.03 | HXPWPXJRIXYIRJ-MGNUMPGCSA-N |
