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

C29H33F3N4O6S2 — CID 44504016

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

1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 44504016) has the molecular formula C29H33F3N4O6S2 and a molecular weight of 654.73 g/mol. Its IUPAC name is 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 44504016
• Molecular Formula: C29H33F3N4O6S2
• Molecular Weight: 654.73 g/mol
• Exact Mass: 654.18
• IUPAC Name: 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C29H33F3N4O6S2/c1-18-15-36(19(2)17-37)26(38)14-20-13-23(34-44(40,41)27-5-4-12-43-27)10-11-24(20)42-25(18)16-35(3)28(39)33-22-8-6-21(7-9-22)29(30,31)32/h4-13,18-19,25,34,37H,14-17H2,1-3H3,(H,33,39)/t18-,19-,25+/m0/s1
• InChIKey: DGLOGUFLIRNVSC-XHNVNVPESA-N
• XLogP: 4.88
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.73
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea (CID 44504016) is 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is C[C@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3cccs3)ccc2O[C@@H]1CN(C)C(=O)Nc1ccc(C(F)(F)F)cc1.

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

The InChIKey is DGLOGUFLIRNVSC-XHNVNVPESA-N. The full InChI is InChI=1S/C29H33F3N4O6S2/c1-18-15-36(19(2)17-37)26(38)14-20-13-23(34-44(40,41)27-5-4-12-43-27)10-11-24(20)42-25(18)16-35(3)28(39)33-22-8-6-21(7-9-22)29(30,31)32/h4-13,18-19,25,34,37H,14-17H2,1-3H3,(H,33,39)/t18-,19-,25+/m0/s1.

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

1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 654.73 g/mol, XLogP of 4.88, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 44504016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).