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

C35H40N4O4 — CID 44502387

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

1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea (PubChem CID 44502387) has the molecular formula C35H40N4O4 and a molecular weight of 580.73 g/mol. Its IUPAC name is 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea.

Molecular Properties

• Compound Name: 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea
• PubChem CID: 44502387
• Molecular Formula: C35H40N4O4
• Molecular Weight: 580.73 g/mol
• Exact Mass: 580.30
• IUPAC Name: 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)Cc1ccccc1
• InChI: InChI=1S/C35H40N4O4/c1-24-20-39(25(2)23-40)34(41)19-28-18-29(36-35(42)37-31-15-9-13-27-12-7-8-14-30(27)31)16-17-32(28)43-33(24)22-38(3)21-26-10-5-4-6-11-26/h4-18,24-25,33,40H,19-23H2,1-3H3,(H2,36,37,42)/t24-,25-,33-/m0/s1
• InChIKey: GCNTVXNBVJIYRL-TZNXZYKKSA-N
• XLogP: 5.76
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.73
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea (CID 44502387) is 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea.

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

The canonical SMILES for 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-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)Cc1ccccc1.

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

The InChIKey is GCNTVXNBVJIYRL-TZNXZYKKSA-N. The full InChI is InChI=1S/C35H40N4O4/c1-24-20-39(25(2)23-40)34(41)19-28-18-29(36-35(42)37-31-15-9-13-27-12-7-8-14-30(27)31)16-17-32(28)43-33(24)22-38(3)21-26-10-5-4-6-11-26/h4-18,24-25,33,40H,19-23H2,1-3H3,(H2,36,37,42)/t24-,25-,33-/m0/s1.

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

1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea has a molecular weight of 580.73 g/mol, XLogP of 5.76, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3S)-2-[[benzyl(methyl)amino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-naphthalen-1-ylurea is sourced from PubChem (CID 44502387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).