RXP
Summary
| Name: | 1-BENZYLOXYCARBONYLAMINO-2-PHENYL-ETHYL)-{2-[1-CARBAMOYL-2-(1H-INDOL-3-YL)-ETHYLCARBAMOYL]-5-PHENYL-PENTYL}-PHOSPHINIC ACID |
| Formula: | C39 H43 N4 O6 P |
| Formal charge: | 0 |
| Formula weight: | 694.756 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | Nalpha-[(2S)-2-{[(S)-[(1S)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]methyl}-5-phenylpentanoyl]-L-tryptophanamide |
| OpenEye OEToolkits | 1.5.0 | [(2S)-2-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxo-propan-2-yl]carbamoyl]-5-phenyl-pentyl]-[(1S)-2-phenyl-1-phenylmethoxycarbonylamino-ethyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)CC(C(=O)NC(C(=O)N)Cc4c3ccccc3nc4)CCCc5ccccc5 |
| SMILES_CANONICAL | CACTVS | 3.341 | NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCc3ccccc3)C[P@@](O)(=O)[C@@H](Cc4ccccc4)NC(=O)OCc5ccccc5 |
| SMILES | CACTVS | 3.341 | NC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH](CCCc3ccccc3)C[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCC[C@H](C[P@@](=O)([C@@H](Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CCCC(CP(=O)(C(Cc2ccccc2)NC(=O)OCc3ccccc3)O)C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)N |
| InChI | InChI | 1.03 | InChI=1S/C39H43N4O6P/c40-37(44)35(24-32-25-41-34-22-11-10-21-33(32)34)42-38(45)31(20-12-19-28-13-4-1-5-14-28)27-50(47,48)36(23-29-15-6-2-7-16-29)43-39(46)49-26-30-17-8-3-9-18-30/h1-11,13-18,21-22,25,31,35-36,41H,12,19-20,23-24,26-27H2,(H2,40,44)(H,42,45)(H,43,46)(H,47,48)/t31-,35+,36+/m1/s1 |
| InChIKey | InChI | 1.03 | YQEMFOGNUTYMTJ-JNBVYXHXSA-N |
