P7S
Summary
| Name: | N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide |
| Formula: | C22 H29 Cl N4 O6 |
| Formal charge: | 0 |
| Formula weight: | 480.942 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-(4-amino-3-chlorobenzene-1-carbonyl)-3-methyl-L-valyl-N-[(2S)-1-carboxy-3-oxopropan-2-yl]-L-prolinamide |
| OpenEye OEToolkits | 2.0.7 | (3~{S})-3-[[(2~{S})-1-[(2~{S})-2-[(4-azanyl-3-chloranyl-phenyl)carbonylamino]-3,3-dimethyl-butanoyl]pyrrolidin-2-yl]carbonylamino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C2CN(C(C(C(C)(C)C)NC(c1ccc(c(c1)Cl)N)=O)=O)C(C(NC(CC(=O)O)C=O)=O)C2 |
| InChI | InChI | 1.03 | InChI=1S/C22H29ClN4O6/c1-22(2,3)18(26-19(31)12-6-7-15(24)14(23)9-12)21(33)27-8-4-5-16(27)20(32)25-13(11-28)10-17(29)30/h6-7,9,11,13,16,18H,4-5,8,10,24H2,1-3H3,(H,25,32)(H,26,31)(H,29,30)/t13-,16-,18+/m0/s1 |
| InChIKey | InChI | 1.03 | SOZONDBMOYWSRW-QANKJYHBSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)(C)[C@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(O)=O)C=O |
| SMILES | CACTVS | 3.385 | CC(C)(C)[CH](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N2CCC[CH]2C(=O)N[CH](CC(O)=O)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C)C(C(=O)N1CCCC1C(=O)NC(CC(=O)O)C=O)NC(=O)c2ccc(c(c2)Cl)N |
