588
2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID
Find entries where: 588
is present as a standalone ligand in 1 entries
Chemical Component Summary | |
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Name | 2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID |
Synonyms | COMPOUND 17 |
Identifiers | 2-[[2-[(E)-3-amino-3-oxo-prop-1-enyl]-4-[(2S)-2-(methylsulfonylamino)-3-oxo-3-(pentylamino)propyl]phenyl]-(carboxycarbonyl)amino]benzoic acid |
Formula | C27 H32 N4 O9 S |
Molecular Weight | 588.629 |
Type | NON-POLYMER |
Isomeric SMILES | 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 |
InChI | 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 | FSRCMOQVSVRBJH-RPAADVPWSA-N |
Chemical Details | |
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Formal Charge | 0 |
Atom Count | 73 |
Chiral Atom Count | 1 |
Bond Count | 74 |
Aromatic Bond Count | 12 |
Related Resource References
Resource Name | Reference |
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Pharos | CHEMBL549752 |
PubChem | 5287526 |
ChEMBL | CHEMBL549752 |