5-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl-(3-fluorophenyl)carbonyl-amino]-2-oxidanyl-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Systemtic Name: 5-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl-(3-fluorophenyl)carbonyl-amino]-2-oxidanyl-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Openeye Name: 5-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl-(3-fluorobenzoyl)amino]-2-hydroxy-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol CAS Name: 5-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl-[(3-fluorophenyl)-oxomethyl]amino]-2-hydroxybenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol IUPAC Name: 5-[[4-[2-(4-chlorophenyl)ethynyl]phenyl]methyl-(3-fluorobenzoyl)amino]-2-hydroxybenzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Traditional Name: 5-[[4-[2-(4-chlorophenyl)ethynyl]benzyl]-(3-fluorobenzoyl)amino]-2-hydroxy-benzoic acid; (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol Formula: C36H36ClFN2O9 MolecularWeight: 695.130443

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Descriptors Computed from Structure

Canonical SMILES:

CNCC(C(C(C(CO)O)O)O)O.C1=CC(=CC(=C1)F)C(=O)N(CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)O)C(=O)O

Isomeric SMILES

CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC(=CC(=C1)F)C(=O)N(CC2=CC=C(C=C2)C#CC3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)O)C(=O)O

InChI

InChI=1S/C29H19ClFNO4.C7H17NO5/c30-23-12-10-20(11-13-23)5-4-19-6-8-21(9-7-19)18-32(28(34)22-2-1-3-24(31)16-22)25-14-15-27(33)26(17-25)29(35)36;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-3,6-17,33H,18H2,(H,35,36);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1