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

C29H36ClN5O7S — CID 44503458

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

1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (PubChem CID 44503458) has the molecular formula C29H36ClN5O7S and a molecular weight of 634.16 g/mol. Its IUPAC name is 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• PubChem CID: 44503458
• Molecular Formula: C29H36ClN5O7S
• Molecular Weight: 634.16 g/mol
• Exact Mass: 633.20
• IUPAC Name: 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea
• SMILES: Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C
• InChI: InChI=1S/C29H36ClN5O7S/c1-17-14-35(18(2)16-36)27(37)13-21-12-23(33-43(39,40)24-9-6-22(30)7-10-24)8-11-25(21)41-26(17)15-34(5)29(38)31-28-19(3)32-42-20(28)4/h6-12,17-18,26,33,36H,13-16H2,1-5H3,(H,31,38)/t17-,18+,26-/m1/s1
• InChIKey: WGLIBFSNIAFISP-FIAZIHOUSA-N
• XLogP: 4.06
• TPSA: 154.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.16
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The IUPAC name of 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea (CID 44503458) is 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea.

What is the SMILES notation for 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The canonical SMILES for 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is Cc1noc(C)c1NC(=O)N(C)C[C@H]1Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC(=O)N([C@@H](C)CO)C[C@H]1C.

What is the InChIKey of 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

The InChIKey is WGLIBFSNIAFISP-FIAZIHOUSA-N. The full InChI is InChI=1S/C29H36ClN5O7S/c1-17-14-35(18(2)16-36)27(37)13-21-12-23(33-43(39,40)24-9-6-22(30)7-10-24)8-11-25(21)41-26(17)15-34(5)29(38)31-28-19(3)32-42-20(28)4/h6-12,17-18,26,33,36H,13-16H2,1-5H3,(H,31,38)/t17-,18+,26-/m1/s1.

What are the key properties of 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea?

1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea has a molecular weight of 634.16 g/mol, XLogP of 4.06, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-methylurea is sourced from PubChem (CID 44503458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).