1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea

C29H36N4O6S — CID 44504601

About 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea

1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea (PubChem CID 44504601) has the molecular formula C29H36N4O6S and a molecular weight of 568.70 g/mol. Its IUPAC name is 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
• PubChem CID: 44504601
• Molecular Formula: C29H36N4O6S
• Molecular Weight: 568.70 g/mol
• Exact Mass: 568.24
• IUPAC Name: 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
• SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)S(C)(=O)=O
• InChI: InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27-/m1/s1
• InChIKey: DDZZKLXHTCIGTN-SEXOINJZSA-N
• XLogP: 3.52
• TPSA: 128.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea?

The IUPAC name of 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea (CID 44504601) is 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea.

What is the SMILES notation for 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea?

The canonical SMILES for 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea is C[C@@H]1CN([C@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3cccc4ccccc34)ccc2O[C@@H]1CN(C)S(C)(=O)=O.

What is the InChIKey of 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea?

The InChIKey is DDZZKLXHTCIGTN-SEXOINJZSA-N. The full InChI is InChI=1S/C29H36N4O6S/c1-19-16-33(20(2)18-34)28(35)15-22-14-23(12-13-26(22)39-27(19)17-32(3)40(4,37)38)30-29(36)31-25-11-7-9-21-8-5-6-10-24(21)25/h5-14,19-20,27,34H,15-18H2,1-4H3,(H2,30,31,36)/t19-,20-,27-/m1/s1.

What are the key properties of 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea?

1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea has a molecular weight of 568.70 g/mol, XLogP of 3.52, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(methylsulfonyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 44504601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).