901
Summary
| Name: | 2-[(4-{2-ACETYLAMINO-2-[4-(1-CARBOXY-3-METHYLSULFANYL-PROPYLCARBAMOYL)-BUTYLCARBAMOYL]-ETHYL}-2-ETHYL-PHENYL)-OXALYL-AM INO]-BENZOIC ACID |
| Synonyms: | COMPOUND 19 |
| Formula: | C32 H40 N4 O10 S |
| Formal charge: | 0 |
| Formula weight: | 672.746 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[(4-{(2S)-2-(acetylamino)-3-[(5-{[(1S)-1-carboxy-3-(methylsulfanyl)propyl]amino}-5-oxopentyl)amino]-3-oxopropyl}-2-ethylphenyl)(carboxycarbonyl)amino]benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[4-[(2S)-2-acetamido-3-[[5-[[(2S)-1-hydroxy-4-methylsulfanyl-1-oxo-butan-2-yl]amino]-5-oxo-pentyl]amino]-3-oxo-propyl]-2-ethyl-phenyl]-(carboxycarbonyl)amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(c1ccccc1C(=O)O)c2ccc(cc2CC)CC(C(=O)NCCCCC(=O)NC(C(=O)O)CCSC)NC(=O)C)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCc1cc(C[C@H](NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O |
| SMILES | CACTVS | 3.341 | CCc1cc(C[CH](NC(C)=O)C(=O)NCCCCC(=O)N[CH](CCSC)C(O)=O)ccc1N(C(=O)C(O)=O)c2ccccc2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)C[C@@H](C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)NC(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCc1cc(ccc1N(c2ccccc2C(=O)O)C(=O)C(=O)O)CC(C(=O)NCCCCC(=O)NC(CCSC)C(=O)O)NC(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C32H40N4O10S/c1-4-21-17-20(12-13-25(21)36(29(40)32(45)46)26-10-6-5-9-22(26)30(41)42)18-24(34-19(2)37)28(39)33-15-8-7-11-27(38)35-23(31(43)44)14-16-47-3/h5-6,9-10,12-13,17,23-24H,4,7-8,11,14-16,18H2,1-3H3,(H,33,39)(H,34,37)(H,35,38)(H,41,42)(H,43,44)(H,45,46)/t23-,24-/m0/s1 |
| InChIKey | InChI | 1.03 | JYWLVKREVMTEJA-ZEQRLZLVSA-N |
