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

C32H26N6O3 — CID 22354575

IUPAC1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1ccc(C(=O)CN2C(=O)C(NC(=O)Nc3ccc4nc[nH]c4c3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C32H26N6O3/c1-20-11-13-21(14-12-20)28(39)18-38-27-10-6-5-9-24(27)29(22-7-3-2-4-8-22)36-30(31(38)40)37-32(41)35-23-15-16-25-26(17-23)34-19-33-25/h2-17,19,30H,18H2,1H3,(H,33,34)(H2,35,37,41)
InChIKeyLRUXMLOTYXIBCE-UHFFFAOYSA-N
MW542.60 g/mol
LogP5.09
Rot. Bonds6

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

1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (PubChem CID 22354575) has the molecular formula C32H26N6O3 and a molecular weight of 542.60 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
PubChem CID22354575
Molecular FormulaC32H26N6O3
Molecular Weight542.60 g/mol
Exact Mass542.21
IUPAC Name1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea
SMILESCc1ccc(C(=O)CN2C(=O)C(NC(=O)Nc3ccc4nc[nH]c4c3)N=C(c3ccccc3)c3ccccc32)cc1
InChIInChI=1S/C32H26N6O3/c1-20-11-13-21(14-12-20)28(39)18-38-27-10-6-5-9-24(27)29(22-7-3-2-4-8-22)36-30(31(38)40)37-32(41)35-23-15-16-25-26(17-23)34-19-33-25/h2-17,19,30H,18H2,1H3,(H,33,34)(H2,35,37,41)
InChIKeyLRUXMLOTYXIBCE-UHFFFAOYSA-N
XLogP5.09
TPSA119.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea (CID 22354575) is 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is Cc1ccc(C(=O)CN2C(=O)C(NC(=O)Nc3ccc4nc[nH]c4c3)N=C(c3ccccc3)c3ccccc32)cc1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
The InChIKey is LRUXMLOTYXIBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N6O3/c1-20-11-13-21(14-12-20)28(39)18-38-27-10-6-5-9-24(27)29(22-7-3-2-4-8-22)36-30(31(38)40)37-32(41)35-23-15-16-25-26(17-23)34-19-33-25/h2-17,19,30H,18H2,1H3,(H,33,34)(H2,35,37,41).
What are the key properties of 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea?
1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea has a molecular weight of 542.60 g/mol, XLogP of 5.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-3-[1-[2-(4-methylphenyl)-2-oxoethyl]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]urea is sourced from PubChem (CID 22354575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).