A1C4H
Summary
| Name: | methyl (2S,4R)-3-benzyl-2-{[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate |
| Formula: | C24 H37 N4 O7 P |
| Formal charge: | 0 |
| Formula weight: | 524.547 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl (2S,4R)-3-benzyl-2-{[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4-methyl-1-oxopentan-2-yl]amino}-2-oxo-1,3,2lambda~5~-oxazaphospholidine-4-carboxylate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (2~{S},4~{R})-2-[[(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]amino]-2-oxidanylidene-3-(phenylmethyl)-1,3,2$l^{5}-oxazaphospholidine-4-carboxylate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=P1(NC(CC(C)C)C(=O)NC(CC2CCNC2=O)CO)OCC(N1Cc1ccccc1)C(=O)OC |
| InChI | InChI | 1.06 | InChI=1S/C24H37N4O7P/c1-16(2)11-20(23(31)26-19(14-29)12-18-9-10-25-22(18)30)27-36(33)28(13-17-7-5-4-6-8-17)21(15-35-36)24(32)34-3/h4-8,16,18-21,29H,9-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,33)/t18-,19-,20-,21+,36-/m0/s1 |
| InChIKey | InChI | 1.06 | YBCGDDUUYNPPQX-BNJWGSTFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@H]1CO[P@@](=O)(N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]2CCNC2=O)N1Cc3ccccc3 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH]1CO[P](=O)(N[CH](CC(C)C)C(=O)N[CH](CO)C[CH]2CCNC2=O)N1Cc3ccccc3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)CO)N[P@@]2(=O)N([C@H](CO2)C(=O)OC)Cc3ccccc3 |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | CC(C)CC(C(=O)NC(CC1CCNC1=O)CO)NP2(=O)N(C(CO2)C(=O)OC)Cc3ccccc3 |
