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-methyl-3-phenylurea

C31H38N4O7S — CID 44503527

About 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-methyl-3-phenylurea

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-methyl-3-phenylurea (PubChem CID 44503527) has the molecular formula C31H38N4O7S and a molecular weight of 610.73 g/mol. Its IUPAC name is 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-methyl-3-phenylurea.

Molecular Properties

• Compound Name: 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-methyl-3-phenylurea
• PubChem CID: 44503527
• Molecular Formula: C31H38N4O7S
• Molecular Weight: 610.73 g/mol
• Exact Mass: 610.25
• IUPAC Name: 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-methyl-3-phenylurea
• SMILES: COc1ccc(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
• InChI: InChI=1S/C31H38N4O7S/c1-21-18-35(22(2)20-36)30(37)17-23-16-25(33-43(39,40)27-13-11-26(41-4)12-14-27)10-15-28(23)42-29(21)19-34(3)31(38)32-24-8-6-5-7-9-24/h5-16,21-22,29,33,36H,17-20H2,1-4H3,(H,32,38)/t21-,22-,29+/m1/s1
• InChIKey: BAZNMWBMLSPWJP-QLVXXPONSA-N
• XLogP: 3.81
• 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	610.73
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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-methyl-3-phenylurea?

The IUPAC name of 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-methyl-3-phenylurea (CID 44503527) is 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-methyl-3-phenylurea.

What is the SMILES notation for 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-methyl-3-phenylurea?

The canonical SMILES for 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-methyl-3-phenylurea is COc1ccc(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 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-methyl-3-phenylurea?

The InChIKey is BAZNMWBMLSPWJP-QLVXXPONSA-N. The full InChI is InChI=1S/C31H38N4O7S/c1-21-18-35(22(2)20-36)30(37)17-23-16-25(33-43(39,40)27-13-11-26(41-4)12-14-27)10-15-28(23)42-29(21)19-34(3)31(38)32-24-8-6-5-7-9-24/h5-16,21-22,29,33,36H,17-20H2,1-4H3,(H,32,38)/t21-,22-,29+/m1/s1.

What are the key properties of 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-methyl-3-phenylurea?

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-methyl-3-phenylurea has a molecular weight of 610.73 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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-methyl-3-phenylurea is sourced from PubChem (CID 44503527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).