AYI
Summary
| Name: | (1R,2S,3R,1S',1S")Phosphoric acid mono(4-{2-[1-(1,2-dicarbamoylethylcarbamoyl)-3-carbamoylpropylcarbamoyl]-3-methylcarbamoylcyclopropyl}phenyl) ester |
| Formula: | C22 H32 N5 O9 P |
| Formal charge: | 0 |
| Formula weight: | 541.491 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-({(1R,2R,3S)-2-(methylcarbamoyl)-3-[4-(phosphonooxy)phenyl]cyclopropyl}carbonyl)-L-isoleucyl-L-aspartamide |
| OpenEye OEToolkits | 1.7.0 | [4-[(1S,2R,3R)-2-[[(2S,3S)-1-[[(2S)-1,4-bis(azanyl)-1,4-dioxo-butan-2-yl]amino]-3-methyl-1-oxo-pentan-2-yl]carbamoyl]-3-(methylcarbamoyl)cyclopropyl]phenyl] dihydrogen phosphate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC)C2C(c1ccc(OP(=O)(O)O)cc1)C2C(=O)NC(C(=O)NC(C(=O)N)CC(=O)N)C(C)CC |
| SMILES_CANONICAL | CACTVS | 3.370 | CC[C@H](C)[C@H](NC(=O)[C@H]1[C@@H]([C@@H]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[C@@H](CC(N)=O)C(N)=O |
| SMILES | CACTVS | 3.370 | CC[CH](C)[CH](NC(=O)[CH]1[CH]([CH]1c2ccc(O[P](O)(O)=O)cc2)C(=O)NC)C(=O)N[CH](CC(N)=O)C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N)NC(=O)[C@@H]1[C@H]([C@H]1C(=O)NC)c2ccc(cc2)OP(=O)(O)O |
| SMILES | OpenEye OEToolkits | 1.7.0 | CCC(C)C(C(=O)NC(CC(=O)N)C(=O)N)NC(=O)C1C(C1C(=O)NC)c2ccc(cc2)OP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C22H32N5O9P/c1-4-10(2)18(22(32)26-13(19(24)29)9-14(23)28)27-21(31)17-15(16(17)20(30)25-3)11-5-7-12(8-6-11)36-37(33,34)35/h5-8,10,13,15-18H,4,9H2,1-3H3,(H2,23,28)(H2,24,29)(H,25,30)(H,26,32)(H,27,31)(H2,33,34,35)/t10-,13-,15-,16+,17+,18-/m0/s1 |
| InChIKey | InChI | 1.03 | TXAWBRUKEBJWOA-LWVFFRLXSA-N |
