A1C2W
Summary
| Name: | N~2~-[(2S,4R)-3-benzyl-4-methyl-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| Formula: | C23 H37 N4 O5 P |
| Formal charge: | 0 |
| Formula weight: | 480.537 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | N~2~-[(2S,4R)-3-benzyl-4-methyl-2-oxo-1,3,2lambda~5~-oxazaphospholidin-2-yl]-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-L-leucinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-4-methyl-2-[[(2~{S},4~{R})-4-methyl-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidin-2-yl]amino]-~{N}-[(2~{S})-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propan-2-yl]pentanamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)OCC(C)N1Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C23H37N4O5P/c1-16(2)11-21(23(30)25-20(14-28)12-19-9-10-24-22(19)29)26-33(31)27(17(3)15-32-33)13-18-7-5-4-6-8-18/h4-8,16-17,19-21,28H,9-15H2,1-3H3,(H,24,29)(H,25,30)(H,26,31)/t17-,19+,20+,21+,33+/m1/s1 |
| InChIKey | InChI | 1.06 | TWOMSGJLLPYFBJ-VVUPNXASSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](N[P@]1(=O)OC[C@@H](C)N1Cc2ccccc2)C(=O)N[C@H](CO)C[C@@H]3CCNC3=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](N[P]1(=O)OC[CH](C)N1Cc2ccccc2)C(=O)N[CH](CO)C[CH]3CCNC3=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | C[C@@H]1CO[P@](=O)(N1Cc2ccccc2)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)CO |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC1COP(=O)(N1Cc2ccccc2)NC(CC(C)C)C(=O)NC(CC3CCNC3=O)CO |
