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Summary
| Name: | (2-PHENYL-1-CARBOBENZYL-OXYVALYL-AMINO)-ETHYL-PHOSPHINIC ACID |
| Formula: | C42 H51 N4 O8 P |
| Formal charge: | 0 |
| Formula weight: | 770.85 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | bis[(1R)-1-{[(2S)-2-{[(benzyloxy)carbonyl]amino}-3-methylbutanoyl]amino}-2-phenylethyl]phosphinic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | bis[(1R)-1-[[(2S)-3-methyl-2-phenylmethoxycarbonylamino-butanoyl]amino]-2-phenyl-ethyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(C(=O)NC(Cc2ccccc2)P(=O)(O)C(NC(=O)C(NC(=O)OCc3ccccc3)C(C)C)Cc4ccccc4)C(C)C |
| SMILES_CANONICAL | CACTVS | 3.341 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc2ccccc2)[P@@](O)(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](NC(=O)OCc4ccccc4)C(C)C |
| SMILES | CACTVS | 3.341 | CC(C)[CH](NC(=O)OCc1ccccc1)C(=O)N[CH](Cc2ccccc2)[P](O)(=O)[CH](Cc3ccccc3)NC(=O)[CH](NC(=O)OCc4ccccc4)C(C)C |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CC(C)[C@@H](C(=O)N[C@@H](Cc1ccccc1)P(=O)([C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4 |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C)C(C(=O)NC(Cc1ccccc1)P(=O)(C(Cc2ccccc2)NC(=O)C(C(C)C)NC(=O)OCc3ccccc3)O)NC(=O)OCc4ccccc4 |
| InChI | InChI | 1.03 | InChI=1S/C42H51N4O8P/c1-29(2)37(45-41(49)53-27-33-21-13-7-14-22-33)39(47)43-35(25-31-17-9-5-10-18-31)55(51,52)36(26-32-19-11-6-12-20-32)44-40(48)38(30(3)4)46-42(50)54-28-34-23-15-8-16-24-34/h5-24,29-30,35-38H,25-28H2,1-4H3,(H,43,47)(H,44,48)(H,45,49)(H,46,50)(H,51,52)/t35-,36-,37+,38+/m1/s1 |
| InChIKey | InChI | 1.03 | NKLAQVJZOVABOV-RNATXAOGSA-N |
