3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]-2-[(3-thiophen-2-ylsulfonyl-3-azabicyclo[2.2.1]heptan-2-yl)carbonylamino]propanoic acid

Systemtic Name: 3-[4-[[2,6-bis(chloranyl)phenyl]carbonylamino]phenyl]-2-[(3-thiophen-2-ylsulfonyl-3-azabicyclo[2.2.1]heptan-2-yl)carbonylamino]propanoic acid Openeye Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-thienylsulfonyl)-3-azabicyclo[2.2.1]heptane-2-carbonyl]amino]propanoic acid CAS Name: 3-[4-[[(2,6-dichlorophenyl)-oxomethyl]amino]phenyl]-2-[[oxo-(3-thiophen-2-ylsulfonyl-3-azabicyclo[2.2.1]heptan-2-yl)methyl]amino]propanoic acid IUPAC Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[(3-thiophen-2-ylsulfonyl-3-azabicyclo[2.2.1]heptane-2-carbonyl)amino]propanoic acid Traditional Name: 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[3-(2-thienylsulfonyl)-3-azabicyclo[2.2.1]heptane-2-carbonyl]amino]propionic acid Formula: C27H25Cl2N3O6S2 MolecularWeight: 622.5399

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Descriptors Computed from Structure

Canonical SMILES:

C1CC2CC1C(N2S(=O)(=O)C3=CC=CS3)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=CC=C5Cl)Cl)C(=O)O

Isomeric SMILES

C1CC2CC1C(N2S(=O)(=O)C3=CC=CS3)C(=O)NC(CC4=CC=C(C=C4)NC(=O)C5=C(C=CC=C5Cl)Cl)C(=O)O

InChI

InChI=1S/C27H25Cl2N3O6S2/c28-19-3-1-4-20(29)23(19)25(33)30-17-9-6-15(7-10-17)13-21(27(35)36)31-26(34)24-16-8-11-18(14-16)32(24)40(37,38)22-5-2-12-39-22/h1-7,9-10,12,16,18,21,24H,8,11,13-14H2,(H,30,33)(H,31,34)(H,35,36)