1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea

C29H32N4O5 — CID 91477862

About 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea

1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea (PubChem CID 91477862) has the molecular formula C29H32N4O5 and a molecular weight of 516.60 g/mol. Its IUPAC name is 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
• PubChem CID: 91477862
• Molecular Formula: C29H32N4O5
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.24
• IUPAC Name: 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea
• SMILES: CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(O)O)c2)CN(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C29H32N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h4-16,22,27,36-37H,17-18H2,1-3H3,(H2,30,31,38)
• InChIKey: WOPFCQUTPYRJOI-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 122.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?

The IUPAC name of 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea (CID 91477862) is 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea is CC(C)(C)C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C(O)O)c2)CN(c2ccccc2)c2ccccc21.

What is the InChIKey of 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?

The InChIKey is WOPFCQUTPYRJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O5/c1-29(2,3)25(34)18-33-24-15-8-7-14-23(24)32(21-12-5-4-6-13-21)17-22(26(33)35)31-28(38)30-20-11-9-10-19(16-20)27(36)37/h4-16,22,27,36-37H,17-18H2,1-3H3,(H2,30,31,38).

What are the key properties of 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea?

1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea has a molecular weight of 516.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dihydroxymethyl)phenyl]-3-[5-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-phenyl-2,3-dihydro-1,5-benzodiazepin-3-yl]urea is sourced from PubChem (CID 91477862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).