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

C33H38F3N5O6 — CID 54614637

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 54614637) has the molecular formula C33H38F3N5O6 and a molecular weight of 657.69 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 54614637
• Molecular Formula: C33H38F3N5O6
• Molecular Weight: 657.69 g/mol
• Exact Mass: 657.28
• IUPAC Name: 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1
• InChI: InChI=1S/C33H38F3N5O6/c1-20-17-41(21(2)19-42)30(43)16-22-15-26(38-31(44)37-24-9-12-27(46-4)13-10-24)11-14-28(22)47-29(20)18-40(3)32(45)39-25-7-5-23(6-8-25)33(34,35)36/h5-15,20-21,29,42H,16-19H2,1-4H3,(H,39,45)(H2,37,38,44)/t20-,21+,29+/m0/s1
• InChIKey: YEGTVZZQAMMSQZ-BNJCFXFUSA-N
• XLogP: 5.67
• TPSA: 132.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 54614637) is 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)Nc2ccc(C(F)(F)F)cc2)O3)cc1.

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

The InChIKey is YEGTVZZQAMMSQZ-BNJCFXFUSA-N. The full InChI is InChI=1S/C33H38F3N5O6/c1-20-17-41(21(2)19-42)30(43)16-22-15-26(38-31(44)37-24-9-12-27(46-4)13-10-24)11-14-28(22)47-29(20)18-40(3)32(45)39-25-7-5-23(6-8-25)33(34,35)36/h5-15,20-21,29,42H,16-19H2,1-4H3,(H,39,45)(H2,37,38,44)/t20-,21+,29+/m0/s1.

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

1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 657.69 g/mol, XLogP of 5.67, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)carbamoylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 54614637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).