4PR
Summary
| Name: | (3S)-1-{[(3,5-DIMETHYLISOXAZOL-4-YL)AMINO]CARBONYL}-4,4-DIMETHYLPYRROLIDIN-3-YL{(1S)-1-[1-HYDROXY-2-OXO-2-{[(1R)-1-PHENYLETHYL]AMINO}ETHYL]PENTYL}CARBAMATE |
| Formula: | C28 H41 N5 O6 |
| Formal charge: | 0 |
| Formula weight: | 543.655 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (3S)-1-[(3,5-dimethylisoxazol-4-yl)carbamoyl]-4,4-dimethylpyrrolidin-3-yl {(1S)-1-[(1S)-1-hydroxy-2-oxo-2-{[(1R)-1-phenylethyl]amino}ethyl]pentyl}carbamate |
| OpenEye OEToolkits | 1.5.0 | [(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoyl]-4,4-dimethyl-pyrrolidin-3-yl] N-[(2S,3S)-2-hydroxy-1-oxo-1-[[(1R)-1-phenylethyl]amino]heptan-3-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(Nc1c(onc1C)C)N3CC(C)(C)C(OC(=O)NC(C(O)C(=O)NC(c2ccccc2)C)CCCC)C3 |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCC[C@H](NC(=O)O[C@@H]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[C@H](O)C(=O)N[C@H](C)c3ccccc3 |
| SMILES | CACTVS | 3.341 | CCCC[CH](NC(=O)O[CH]1CN(CC1(C)C)C(=O)Nc2c(C)onc2C)[CH](O)C(=O)N[CH](C)c3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCC[C@@H]([C@@H](C(=O)N[C@H](C)c1ccccc1)O)NC(=O)O[C@@H]2CN(CC2(C)C)C(=O)Nc3c(noc3C)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCC(C(C(=O)NC(C)c1ccccc1)O)NC(=O)OC2CN(CC2(C)C)C(=O)Nc3c(noc3C)C |
| InChI | InChI | 1.03 | InChI=1S/C28H41N5O6/c1-7-8-14-21(24(34)25(35)29-17(2)20-12-10-9-11-13-20)30-27(37)38-22-15-33(16-28(22,5)6)26(36)31-23-18(3)32-39-19(23)4/h9-13,17,21-22,24,34H,7-8,14-16H2,1-6H3,(H,29,35)(H,30,37)(H,31,36)/t17-,21+,22-,24+/m1/s1 |
| InChIKey | InChI | 1.03 | VVZICJQTDYOKIN-TYVKFHQSSA-N |
