3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

C31H44N4O6S — CID 44620617

IUPAC3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1
InChIInChI=1S/C31H44N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h10-16,22-23,25,29,33,36H,5-9,17-20H2,1-4H3,(H,32,38)/t22-,23+,29+/m0/s1
InChIKeyWWGXTJOUJJCNOS-QFWOEDSFSA-N
MW600.78 g/mol
LogP3.92
Rot. Bonds8

About 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea

3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (PubChem CID 44620617) has the molecular formula C31H44N4O6S and a molecular weight of 600.78 g/mol. Its IUPAC name is 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
PubChem CID44620617
Molecular FormulaC31H44N4O6S
Molecular Weight600.78 g/mol
Exact Mass600.30
IUPAC Name3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
SMILESCc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1
InChIInChI=1S/C31H44N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h10-16,22-23,25,29,33,36H,5-9,17-20H2,1-4H3,(H,32,38)/t22-,23+,29+/m0/s1
InChIKeyWWGXTJOUJJCNOS-QFWOEDSFSA-N
XLogP3.92
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.78
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea with MolForge

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Related Compounds

3-cyclohexyl-1-[[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-9-[(4-methoxyphenyl)sulfonylamino]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44501682
1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methyl-3-propan-2-ylurea
CID 44503008
3-cyclohexyl-1-[[(2R,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44620512
3-cyclohexyl-1-[[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44503938
3-cyclohexyl-1-[[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44504773
3-cyclohexyl-1-[[(2R,3S)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-9-[(1-methylimidazol-4-yl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 44501260
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methylbenzenesulfonamide
CID 54614047
N-[(2R,3S)-2-[[cyclohexylcarbamoyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]cyclopropanecarboxamide
CID 44500717
1-cyclohexyl-3-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
CID 44501633
3-cyclohexyl-1-[[(2R,3R)-9-(dimethylamino)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea
CID 54613800
N-[[(2R,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]-N,4-dimethylbenzenesulfonamide
CID 44500268
N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 44504138

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The IUPAC name of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea (CID 44620617) is 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea.
What is the SMILES notation for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The canonical SMILES for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)C(=O)NC2CCCCC2)O3)cc1.
What is the InChIKey of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
The InChIKey is WWGXTJOUJJCNOS-QFWOEDSFSA-N. The full InChI is InChI=1S/C31H44N4O6S/c1-21-10-13-27(14-11-21)42(39,40)33-26-12-15-28-24(16-26)17-30(37)35(23(3)20-36)18-22(2)29(41-28)19-34(4)31(38)32-25-8-6-5-7-9-25/h10-16,22-23,25,29,33,36H,5-9,17-20H2,1-4H3,(H,32,38)/t22-,23+,29+/m0/s1.
What are the key properties of 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea?
3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea has a molecular weight of 600.78 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[[(2S,3S)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-9-[(4-methylphenyl)sulfonylamino]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-1-methylurea is sourced from PubChem (CID 44620617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).