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

C29H36N4O7S2 — CID 44619603

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

1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 44619603) has the molecular formula C29H36N4O7S2 and a molecular weight of 616.76 g/mol. Its IUPAC name is 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea
• PubChem CID: 44619603
• Molecular Formula: C29H36N4O7S2
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.20
• IUPAC Name: 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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)c4cccs4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1
• InChI: InChI=1S/C29H36N4O7S2/c1-19-16-33(20(2)18-34)27(35)15-21-14-23(31-42(37,38)28-6-5-13-41-28)9-12-25(21)40-26(19)17-32(3)29(36)30-22-7-10-24(39-4)11-8-22/h5-14,19-20,26,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20+,26+/m1/s1
• InChIKey: YHQFNPDUHOPDCU-GOHWNWGWSA-N
• XLogP: 3.87
• TPSA: 137.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea (CID 44619603) is 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea.

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

The canonical SMILES for 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-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)c4cccs4)cc3CC(=O)N([C@@H](C)CO)C[C@H]2C)cc1.

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

The InChIKey is YHQFNPDUHOPDCU-GOHWNWGWSA-N. The full InChI is InChI=1S/C29H36N4O7S2/c1-19-16-33(20(2)18-34)27(35)15-21-14-23(31-42(37,38)28-6-5-13-41-28)9-12-25(21)40-26(19)17-32(3)29(36)30-22-7-10-24(39-4)11-8-22/h5-14,19-20,26,31,34H,15-18H2,1-4H3,(H,30,36)/t19-,20+,26+/m1/s1.

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

1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 616.76 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-9-(thiophen-2-ylsulfonylamino)-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 44619603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).