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

C30H39N5O8S — CID 44501614

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

1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44501614) has the molecular formula C30H39N5O8S and a molecular weight of 629.74 g/mol. Its IUPAC name is 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 44501614
• Molecular Formula: C30H39N5O8S
• Molecular Weight: 629.74 g/mol
• Exact Mass: 629.25
• IUPAC Name: 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• SMILES: COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C30H39N5O8S/c1-18-15-35(19(2)17-36)28(37)14-22-13-24(33-44(39,40)29-20(3)32-43-21(29)4)9-12-26(22)42-27(18)16-34(5)30(38)31-23-7-10-25(41-6)11-8-23/h7-13,18-19,27,33,36H,14-17H2,1-6H3,(H,31,38)/t18-,19-,27-/m1/s1
• InChIKey: HFXOINBCEUOJGX-DRGJWEBESA-N
• XLogP: 3.41
• TPSA: 163.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.74
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44501614) is 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)C[C@H]2Oc3ccc(NS(=O)(=O)c4c(C)noc4C)cc3CC(=O)N([C@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is HFXOINBCEUOJGX-DRGJWEBESA-N. The full InChI is InChI=1S/C30H39N5O8S/c1-18-15-35(19(2)17-36)28(37)14-22-13-24(33-44(39,40)29-20(3)32-43-21(29)4)9-12-26(22)42-27(18)16-34(5)30(38)31-23-7-10-25(41-6)11-8-23/h7-13,18-19,27,33,36H,14-17H2,1-6H3,(H,31,38)/t18-,19-,27-/m1/s1.

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

1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 629.74 g/mol, XLogP of 3.41, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2S,3R)-9-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44501614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).