I20
Summary
| Name: | (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid |
| Formula: | C25 H36 N5 O7 P |
| Formal charge: | 0 |
| Formula weight: | 549.556 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | (2S)-2-({(2S)-3-[(R)-[(1R)-1-({(4S)-4-amino-5-[(2S)-2-cyanopyrrolidin-1-yl]-5-oxopentanoyl}amino)ethyl](hydroxy)phosphoryl]-2-benzylpropanoyl}amino)propanoic acid (non-preferred name) |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-[[(2S)-2-[[[(1R)-1-[[(4S)-4-amino-5-(2-cyanopyrrolidin-1-yl)-5-oxo-pentanoyl]amino]ethyl]-hydroxy-phosphoryl]methyl]-3-phenyl-propanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | N#CC2N(C(=O)C(N)CCC(=O)NC(C)P(=O)(O)CC(C(=O)NC(C(=O)O)C)Cc1ccccc1)CCC2 |
| SMILES_CANONICAL | CACTVS | 3.341 | C[C@H](NC(=O)[C@H](Cc1ccccc1)C[P@](O)(=O)[C@H](C)NC(=O)CC[C@H](N)C(=O)N2CCC[C@H]2C#N)C(O)=O |
| SMILES | CACTVS | 3.341 | C[CH](NC(=O)[CH](Cc1ccccc1)C[P](O)(=O)[CH](C)NC(=O)CC[CH](N)C(=O)N2CCC[CH]2C#N)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C[C@@H](C(=O)O)NC(=O)[C@H](Cc1ccccc1)C[P@](=O)([C@H](C)NC(=O)CC[C@@H](C(=O)N2CCCC2C#N)N)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | CC(C(=O)O)NC(=O)C(Cc1ccccc1)CP(=O)(C(C)NC(=O)CCC(C(=O)N2CCCC2C#N)N)O |
| InChI | InChI | 1.03 | InChI=1S/C25H36N5O7P/c1-16(25(34)35)28-23(32)19(13-18-7-4-3-5-8-18)15-38(36,37)17(2)29-22(31)11-10-21(27)24(33)30-12-6-9-20(30)14-26/h3-5,7-8,16-17,19-21H,6,9-13,15,27H2,1-2H3,(H,28,32)(H,29,31)(H,34,35)(H,36,37)/t16-,17+,19+,20-,21-/m0/s1 |
| InChIKey | InChI | 1.03 | BNNCRIIZOMKDCO-TYIUSFPZSA-N |
