1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

C31H44N4O7S — CID 44500568

About 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea

1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (PubChem CID 44500568) has the molecular formula C31H44N4O7S and a molecular weight of 616.78 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• PubChem CID: 44500568
• Molecular Formula: C31H44N4O7S
• Molecular Weight: 616.78 g/mol
• Exact Mass: 616.29
• IUPAC Name: 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C31H44N4O7S/c1-21-18-35(22(2)20-36)30(37)17-23-16-25(33-31(38)32-24-8-6-5-7-9-24)10-15-28(23)42-29(21)19-34(3)43(39,40)27-13-11-26(41-4)12-14-27/h10-16,21-22,24,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22-,29+/m1/s1
• InChIKey: WOUYCWRYECKJNE-QLVXXPONSA-N
• XLogP: 3.62
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.78
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea (CID 44500568) is 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea.

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

The canonical SMILES for 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is COc1ccc(S(=O)(=O)N(C)C[C@@H]2Oc3ccc(NC(=O)NC4CCCCC4)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is WOUYCWRYECKJNE-QLVXXPONSA-N. The full InChI is InChI=1S/C31H44N4O7S/c1-21-18-35(22(2)20-36)30(37)17-23-16-25(33-31(38)32-24-8-6-5-7-9-24)10-15-28(23)42-29(21)19-34(3)43(39,40)27-13-11-26(41-4)12-14-27/h10-16,21-22,24,29,36H,5-9,17-20H2,1-4H3,(H2,32,33,38)/t21-,22-,29+/m1/s1.

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

1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea has a molecular weight of 616.78 g/mol, XLogP of 3.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-2-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]urea is sourced from PubChem (CID 44500568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).