4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

C31H36FN3O7S — CID 44620362

About 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid

4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44620362) has the molecular formula C31H36FN3O7S and a molecular weight of 613.71 g/mol. Its IUPAC name is 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44620362
• Molecular Formula: C31H36FN3O7S
• Molecular Weight: 613.71 g/mol
• Exact Mass: 613.23
• IUPAC Name: 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O
• InChI: InChI=1S/C31H36FN3O7S/c1-20-16-35(21(2)19-36)30(37)15-24-14-26(33-43(40,41)27-11-8-25(32)9-12-27)10-13-28(24)42-29(20)18-34(3)17-22-4-6-23(7-5-22)31(38)39/h4-14,20-21,29,33,36H,15-19H2,1-3H3,(H,38,39)/t20-,21+,29+/m0/s1
• InChIKey: XDBFNYAWTMNNFM-BNJCFXFUSA-N
• XLogP: 3.61
• TPSA: 136.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.71
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The IUPAC name of 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44620362) is 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(=O)O)cc2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O.

What is the InChIKey of 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

The InChIKey is XDBFNYAWTMNNFM-BNJCFXFUSA-N. The full InChI is InChI=1S/C31H36FN3O7S/c1-20-16-35(21(2)19-36)30(37)15-24-14-26(33-43(40,41)27-11-8-25(32)9-12-27)10-13-28(24)42-29(20)18-34(3)17-22-4-6-23(7-5-22)31(38)39/h4-14,20-21,29,33,36H,15-19H2,1-3H3,(H,38,39)/t20-,21+,29+/m0/s1.

What are the key properties of 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid?

4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 613.71 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2S,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44620362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).