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

C33H37F3N4O6 — CID 44501450

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

4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (PubChem CID 44501450) has the molecular formula C33H37F3N4O6 and a molecular weight of 642.68 g/mol. Its IUPAC name is 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• PubChem CID: 44501450
• Molecular Formula: C33H37F3N4O6
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.27
• IUPAC Name: 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C33H37F3N4O6/c1-20-16-40(21(2)19-41)30(42)15-24-14-27(38-32(45)37-26-10-8-25(9-11-26)33(34,35)36)12-13-28(24)46-29(20)18-39(3)17-22-4-6-23(7-5-22)31(43)44/h4-14,20-21,29,41H,15-19H2,1-3H3,(H,43,44)(H2,37,38,45)/t20-,21-,29-/m0/s1
• InChIKey: SKCLKWXALHCSPG-WURXVLGASA-N
• XLogP: 5.33
• TPSA: 131.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid (CID 44501450) is 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid.

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

The canonical SMILES for 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(C(=O)O)cc1.

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

The InChIKey is SKCLKWXALHCSPG-WURXVLGASA-N. The full InChI is InChI=1S/C33H37F3N4O6/c1-20-16-40(21(2)19-41)30(42)15-24-14-27(38-32(45)37-26-10-8-25(9-11-26)33(34,35)36)12-13-28(24)46-29(20)18-39(3)17-22-4-6-23(7-5-22)31(43)44/h4-14,20-21,29,41H,15-19H2,1-3H3,(H,43,44)(H2,37,38,45)/t20-,21-,29-/m0/s1.

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

4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid has a molecular weight of 642.68 g/mol, XLogP of 5.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-[[4-(trifluoromethyl)phenyl]carbamoylamino]-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 44501450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).