1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

C33H30N4O3 — CID 98154926

About 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea

1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 98154926) has the molecular formula C33H30N4O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• PubChem CID: 98154926
• Molecular Formula: C33H30N4O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.23
• IUPAC Name: 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
• SMILES: Cc1cc(C)cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1
• InChI: InChI=1S/C33H30N4O3/c1-21-17-22(2)19-25(18-21)34-33(40)36-31-32(39)37(20-29(38)26-14-8-7-11-23(26)3)28-16-10-9-15-27(28)30(35-31)24-12-5-4-6-13-24/h4-19,31H,20H2,1-3H3,(H2,34,36,40)/t31-/m1/s1
• InChIKey: ASVZKYAODKBQRM-WJOKGBTCSA-N
• XLogP: 5.83
• TPSA: 90.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The IUPAC name of 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 98154926) is 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The canonical SMILES for 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1cc(C)cc(NC(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(CC(=O)c3ccccc3C)C2=O)c1.

What is the InChIKey of 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

The InChIKey is ASVZKYAODKBQRM-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H30N4O3/c1-21-17-22(2)19-25(18-21)34-33(40)36-31-32(39)37(20-29(38)26-14-8-7-11-23(26)3)28-16-10-9-15-27(28)30(35-31)24-12-5-4-6-13-24/h4-19,31H,20H2,1-3H3,(H2,34,36,40)/t31-/m1/s1.

What are the key properties of 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?

1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 530.63 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dimethylphenyl)-3-[(3S)-1-[2-(2-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 98154926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).