RX3
Summary
| Name: | N-({(1S,2R)-2-[(S)-[(1R)-1-{[(BENZYLOXY)CARBONYL]AMINO}-2-PHENYLETHYL](HYDROXY)PHOSPHORYL]CYCLOPENTYL}CARBONYL)-L-TRYPT OPHAN |
| Synonyms: | RXPA380 |
| Formula: | C33 H36 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 617.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | N-({(1S,2R)-2-[(S)-[(1R)-1-{[(benzyloxy)carbonyl]amino}-2-phenylethyl](hydroxy)phosphoryl]cyclopentyl}carbonyl)-L-tryptophan |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(1S)-2-[hydroxy-(2-phenyl-1-phenylmethoxycarbonylamino-ethyl)phosphoryl]cyclopentyl]carbonylamino]-3-(1H-indol-3-yl)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(OCc1ccccc1)NC(Cc2ccccc2)P(=O)(O)C5CCCC5C(=O)NC(C(=O)O)Cc4c3ccccc3nc4 |
| SMILES_CANONICAL | CACTVS | 3.341 | OC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]3CCC[C@H]3[P@@](O)(=O)[C@H](Cc4ccccc4)NC(=O)OCc5ccccc5 |
| SMILES | CACTVS | 3.341 | OC(=O)[CH](Cc1c[nH]c2ccccc12)NC(=O)[CH]3CCC[CH]3[P](O)(=O)[CH](Cc4ccccc4)NC(=O)OCc5ccccc5 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(NC(=O)OCc2ccccc2)[P@](=O)(C3CCC[C@H]3C(=O)N[C@@H](Cc4c[nH]c5c4cccc5)C(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1ccc(cc1)CC(NC(=O)OCc2ccccc2)P(=O)(C3CCCC3C(=O)NC(Cc4c[nH]c5c4cccc5)C(=O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C33H36N3O7P/c37-31(35-28(32(38)39)19-24-20-34-27-16-8-7-14-25(24)27)26-15-9-17-29(26)44(41,42)30(18-22-10-3-1-4-11-22)36-33(40)43-21-23-12-5-2-6-13-23/h1-8,10-14,16,20,26,28-30,34H,9,15,17-19,21H2,(H,35,37)(H,36,40)(H,38,39)(H,41,42)/t26-,28+,29-,30-/m1/s1 |
| InChIKey | InChI | 1.03 | IMPJIKIXNAGRCR-RRFVUZEHSA-N |
