N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide

C33H37F3N4O5 — CID 54614260

About N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide

N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide (PubChem CID 54614260) has the molecular formula C33H37F3N4O5 and a molecular weight of 626.68 g/mol. Its IUPAC name is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
• PubChem CID: 54614260
• Molecular Formula: C33H37F3N4O5
• Molecular Weight: 626.68 g/mol
• Exact Mass: 626.27
• IUPAC Name: N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O
• InChI: InChI=1S/C33H37F3N4O5/c1-21-18-40(22(2)20-41)31(43)17-24-16-27(37-30(42)15-23-7-5-4-6-8-23)13-14-28(24)45-29(21)19-39(3)32(44)38-26-11-9-25(10-12-26)33(34,35)36/h4-14,16,21-22,29,41H,15,17-20H2,1-3H3,(H,37,42)(H,38,44)/t21-,22+,29+/m0/s1
• InChIKey: IVGTUXYCJCSQKK-DKGMKSHISA-N
• XLogP: 5.20
• TPSA: 111.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.68
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?

The IUPAC name of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide (CID 54614260) is N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide.

What is the SMILES notation for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?

The canonical SMILES for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)Oc2ccc(NC(=O)Cc3ccccc3)cc2CC1=O.

What is the InChIKey of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?

The InChIKey is IVGTUXYCJCSQKK-DKGMKSHISA-N. The full InChI is InChI=1S/C33H37F3N4O5/c1-21-18-40(22(2)20-41)31(43)17-24-16-27(37-30(42)15-23-7-5-4-6-8-23)13-14-28(24)45-29(21)19-39(3)32(44)38-26-11-9-25(10-12-26)33(34,35)36/h4-14,16,21-22,29,41H,15,17-20H2,1-3H3,(H,37,42)(H,38,44)/t21-,22+,29+/m0/s1.

What are the key properties of N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide?

N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide has a molecular weight of 626.68 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-2-phenylacetamide is sourced from PubChem (CID 54614260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).