P52
Summary
| Name: | Nalpha-[(2S)-2-{[[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide |
| Formula: | C27 H37 N4 O4 P |
| Formal charge: | 0 |
| Formula weight: | 512.581 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | Nalpha-[(2S)-2-{[(R)-[(1R)-1-amino-3-phenylpropyl](hydroxy)phosphoryl]methyl}-4-methylpentanoyl]-L-tryptophanamide |
| OpenEye OEToolkits | 1.7.6 | [(2S)-2-[[(2S)-1-azanyl-3-(1H-indol-3-yl)-1-oxidanylidene-propan-2-yl]carbamoyl]-4-methyl-pentyl]-[(1R)-1-azanyl-3-phenyl-propyl]phosphinic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=P(O)(C(N)CCc1ccccc1)CC(C(=O)NC(C(=O)N)Cc3c2ccccc2nc3)CC(C)C |
| InChI | InChI | 1.03 | InChI=1S/C27H37N4O4P/c1-18(2)14-21(17-36(34,35)25(28)13-12-19-8-4-3-5-9-19)27(33)31-24(26(29)32)15-20-16-30-23-11-7-6-10-22(20)23/h3-11,16,18,21,24-25,30H,12-15,17,28H2,1-2H3,(H2,29,32)(H,31,33)(H,34,35)/t21-,24+,25-/m1/s1 |
| InChIKey | InChI | 1.03 | QKFOTLXPIIESQI-IEZKXTBUSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)C[C@H](C[P](O)(=O)[C@@H](N)CCc1ccccc1)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O |
| SMILES | CACTVS | 3.370 | CC(C)C[CH](C[P](O)(=O)[CH](N)CCc1ccccc1)C(=O)N[CH](Cc2c[nH]c3ccccc23)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CC(C)C[C@H](CP(=O)([C@H](CCc1ccccc1)N)O)C(=O)N[C@@H](Cc2c[nH]c3c2cccc3)C(=O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CC(C)CC(CP(=O)(C(CCc1ccccc1)N)O)C(=O)NC(Cc2c[nH]c3c2cccc3)C(=O)N |
