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

C31H31N5O4 — CID 54402783

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

1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (PubChem CID 54402783) has the molecular formula C31H31N5O4 and a molecular weight of 537.62 g/mol. Its IUPAC name is 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• PubChem CID: 54402783
• Molecular Formula: C31H31N5O4
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.24
• IUPAC Name: 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea
• SMILES: CC(=O)N1CCC[C@@H]1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H31N5O4/c1-20-10-8-13-23(18-20)32-31(40)34-29-30(39)36(19-27(38)26-16-9-17-35(26)21(2)37)25-15-7-6-14-24(25)28(33-29)22-11-4-3-5-12-22/h3-8,10-15,18,26,29H,9,16-17,19H2,1-2H3,(H2,32,34,40)/t26-,29?/m1/s1
• InChIKey: VOPNRSWFTFKUAX-QZWVJJBASA-N
• XLogP: 3.91
• TPSA: 111.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea (CID 54402783) is 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea.

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

The canonical SMILES for 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is CC(=O)N1CCC[C@@H]1C(=O)CN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21.

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

The InChIKey is VOPNRSWFTFKUAX-QZWVJJBASA-N. The full InChI is InChI=1S/C31H31N5O4/c1-20-10-8-13-23(18-20)32-31(40)34-29-30(39)36(19-27(38)26-16-9-17-35(26)21(2)37)25-15-7-6-14-24(25)28(33-29)22-11-4-3-5-12-22/h3-8,10-15,18,26,29H,9,16-17,19H2,1-2H3,(H2,32,34,40)/t26-,29?/m1/s1.

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

1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea has a molecular weight of 537.62 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[(2R)-1-acetylpyrrolidin-2-yl]-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 54402783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).