A1DFV
Summary
| Name: | D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide |
| Formula: | C20 H29 Cl N4 O4 |
| Formal charge: | 0 |
| Formula weight: | 424.922 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide |
| OpenEye OEToolkits | 3.1.0.0 | (2~{S})-~{N}-[(2~{S},3~{S})-6-azanyl-1-chloranyl-2-oxidanyl-6-oxidanylidene-hexan-3-yl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(NC(CCC(N)=O)C(O)CCl)C1CCCN1C(=O)C(N)Cc1ccccc1 |
| InChI | InChI | 1.06 | InChI=1S/C20H29ClN4O4/c21-12-17(26)15(8-9-18(23)27)24-19(28)16-7-4-10-25(16)20(29)14(22)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,26H,4,7-12,22H2,(H2,23,27)(H,24,28)/t14-,15+,16+,17-/m1/s1 |
| InChIKey | InChI | 1.06 | SAPRFUOQIDZJGI-LTIDMASMSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)[C@H](O)CCl |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCC(N)=O)[CH](O)CCl |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)[C@@H](CCl)O)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(CCl)O)N |
