588
Summary
| Name: | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID |
| Synonyms: | COMPOUND 17 |
| Formula: | C27 H32 N4 O9 S |
| Formal charge: | 0 |
| Formula weight: | 588.629 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 2-[{2-[(1E)-3-amino-3-oxoprop-1-en-1-yl]-4-[(2S)-2-[(methylsulfonyl)amino]-3-oxo-3-(pentylamino)propyl]phenyl}(carboxycarbonyl)amino]benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 2-[[2-[(E)-3-amino-3-oxo-prop-1-enyl]-4-[(2S)-2-(methylsulfonylamino)-3-oxo-3-(pentylamino)propyl]phenyl]-(carboxycarbonyl)amino]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(N(c1ccc(cc1\C=C\C(=O)N)CC(C(=O)NCCCCC)NS(=O)(=O)C)c2ccccc2C(=O)O)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)N[S](C)(=O)=O |
| SMILES | CACTVS | 3.341 | CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(C=CC(N)=O)c1)N[S](C)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)[C@H](Cc1ccc(c(c1)\C=C\C(=O)N)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C |
| SMILES | OpenEye OEToolkits | 1.5.0 | CCCCCNC(=O)C(Cc1ccc(c(c1)C=CC(=O)N)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C |
| InChI | InChI | 1.03 | InChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1 |
| InChIKey | InChI | 1.03 | FSRCMOQVSVRBJH-RPAADVPWSA-N |
