3ZR
Summary
| Name: | diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate |
| Formula: | C28 H39 Cl N3 O8 P |
| Formal charge: | 0 |
| Formula weight: | 612.051 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | diethyl [(1R,2S)-2-[(N-{[(3-chlorobenzyl)oxy]carbonyl}-3-cyclohexyl-L-alanyl)amino]-1-hydroxy-3-(2-oxo-2H-pyrrol-3-yl)propyl]phosphonate |
| OpenEye OEToolkits | 1.9.2 | (3-chlorophenyl)methyl N-[(2S)-3-cyclohexyl-1-[[(1R,2S)-1-diethoxyphosphoryl-1-oxidanyl-3-(2-oxidanylidenepyrrol-3-yl)propan-2-yl]amino]-1-oxidanylidene-propan-2-yl]carbamate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C1N=CC=C1CC(NC(=O)C(NC(=O)OCc2cccc(Cl)c2)CC3CCCCC3)C(O)P(=O)(OCC)OCC |
| InChI | InChI | 1.03 | InChI=1S/C28H39ClN3O8P/c1-3-39-41(37,40-4-2)27(35)24(17-21-13-14-30-25(21)33)31-26(34)23(16-19-9-6-5-7-10-19)32-28(36)38-18-20-11-8-12-22(29)15-20/h8,11-15,19,23-24,27,35H,3-7,9-10,16-18H2,1-2H3,(H,31,34)(H,32,36)/t23-,24-,27?/m0/s1 |
| InChIKey | InChI | 1.03 | MWLFTRMZFWFMSR-HFKGTQBBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCO[P](=O)(OCC)[C@@H](O)[C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3 |
| SMILES | CACTVS | 3.385 | CCO[P](=O)(OCC)[CH](O)[CH](CC1=CC=NC1=O)NC(=O)[CH](CC2CCCCC2)NC(=O)OCc3cccc(Cl)c3 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | CCOP(=O)([C@H]([C@H](CC1=CC=NC1=O)NC(=O)[C@H](CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC |
| SMILES | OpenEye OEToolkits | 1.9.2 | CCOP(=O)(C(C(CC1=CC=NC1=O)NC(=O)C(CC2CCCCC2)NC(=O)OCc3cccc(c3)Cl)O)OCC |
