A1C2N
Summary
| Name: | N~2~-({[(2S,4R)-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-4-yl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C28 H42 F N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 612.627 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~2~-({[(2S,4R)-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxo-1,3,2lambda~5~-oxazaphospholidin-4-yl]methoxy}carbonyl)-N-{(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{S},4~{R})-2-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)-2-oxidanylidene-1,3,2$l^{5}-oxazaphospholidin-4-yl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanylidene-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C1NCCC1CC(C=O)NC(=O)C(CC(C)C)NC(=O)OCC1COP(=O)(OCc2ccc(F)cc2)N1CC(C)C |
| InChI | InChI | 1.06 | InChI=1S/C28H42FN4O8P/c1-18(2)11-25(27(36)31-23(14-34)12-21-9-10-30-26(21)35)32-28(37)39-16-24-17-41-42(38,33(24)13-19(3)4)40-15-20-5-7-22(29)8-6-20/h5-8,14,18-19,21,23-25H,9-13,15-17H2,1-4H3,(H,30,35)(H,31,36)(H,32,37)/t21-,23-,24+,25-,42-/m0/s1 |
| InChIKey | InChI | 1.06 | OQTIQKOYTGENEM-YSRSPEKESA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@@H]1CO[P@@](=O)(OCc2ccc(F)cc2)N1CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1CO[P](=O)(OCc2ccc(F)cc2)N1CC(C)C)C(=O)N[CH](C[CH]3CCNC3=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)NC(=O)OC[C@@H]2CO[P@](=O)(N2CC(C)C)OCc3ccc(cc3)F |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C=O)NC(=O)OCC2COP(=O)(N2CC(C)C)OCc3ccc(cc3)F |
