A1C2Q
Summary
| Name: | N~2~-[({(2R,4S)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C27 H43 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 582.626 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~2~-[({(2R,4S)-3-benzyl-2-oxo-2-[(propan-2-yl)oxy]-1,3,2lambda~5~-oxazaphospholidin-4-yl}methoxy)carbonyl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 3.1.0.0 | [(2~{R},4~{S})-2-oxidanylidene-3-(phenylmethyl)-2-propan-2-yloxy-1,3,2$l^{5}-oxazaphospholidin-4-yl]methyl ~{N}-[(2~{S})-4-methyl-1-oxidanylidene-1-[[(2~{S})-1-oxidanyl-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=P1(OC(C)C)OCC(COC(=O)NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)N1Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C27H43N4O8P/c1-18(2)12-24(26(34)29-22(15-32)13-21-10-11-28-25(21)33)30-27(35)37-16-23-17-38-40(36,39-19(3)4)31(23)14-20-8-6-5-7-9-20/h5-9,18-19,21-24,32H,10-17H2,1-4H3,(H,28,33)(H,29,34)(H,30,35)/t21-,22-,23-,24-,40+/m0/s1 |
| InChIKey | InChI | 1.06 | NMCHSAOZXBEIDS-BTRHZLBISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OC[C@H]1CO[P@@](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OC[CH]1CO[P](=O)(OC(C)C)N1Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)NC(=O)OC[C@H]2CO[P@](=O)(N2Cc3ccccc3)OC(C)C |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NC(=O)OCC2COP(=O)(N2Cc3ccccc3)OC(C)C |
