2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C34H35N3O3S — CID 69464896

IUPAC2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)CC(c2ccccc2)c2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C34H35N3O3S/c38-32(23-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28)37(25-26-13-4-1-5-14-26)21-12-22-41-34(24-33(39)40)35-30-19-10-11-20-31(30)36-34/h1-11,13-20,29,35-36H,12,21-25H2,(H,39,40)
InChIKeyQOHMGJDFMKGDAH-UHFFFAOYSA-N
MW565.74 g/mol
LogP7.03
Rot. Bonds13

About 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69464896) has the molecular formula C34H35N3O3S and a molecular weight of 565.74 g/mol. Its IUPAC name is 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69464896
Molecular FormulaC34H35N3O3S
Molecular Weight565.74 g/mol
Exact Mass565.24
IUPAC Name2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)CC(c2ccccc2)c2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C34H35N3O3S/c38-32(23-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28)37(25-26-13-4-1-5-14-26)21-12-22-41-34(24-33(39)40)35-30-19-10-11-20-31(30)36-34/h1-11,13-20,29,35-36H,12,21-25H2,(H,39,40)
InChIKeyQOHMGJDFMKGDAH-UHFFFAOYSA-N
XLogP7.03
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylsulfanyl-1,3-dihydrobenzimidazol-2-yl)acetic acid
CID 69466679
N-benzyl-N-(2-hydroxyethyl)-3-phenylbutanamide
CID 110878165
N,N-bis[3-(dimethylamino)propyl]-3,3-diphenylpropanamide;3,3-diphenylpropanoic acid
CID 159974476
(3R,4R)-N,N,N',N'-tetrabenzyl-3,4-dimethylhexanediamide
CID 100939572
N-benzyl-N-butylpropanamide
CID 12502571
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
2-amino-N-benzyl-N-(3-hydroxypropyl)acetamide
CID 139387164
N-benzyl-N-butyl-3-[tert-butyl(dimethyl)silyl]oxypentanamide
CID 44605919
N-benzyl-N-cyclopropyl-3,3-diphenylpropanamide
CID 55549162
N-benzyl-N-(2-hydroxyethyl)-3-methylpentanamide
CID 114875389
N-(3-aminopropyl)-N-benzyl-2-methylsulfanylacetamide
CID 107366128
3-amino-N-benzyl-N-(2-phenylethyl)butanamide
CID 119675960

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69464896) is 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)CC(c2ccccc2)c2ccccc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is QOHMGJDFMKGDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O3S/c38-32(23-29(27-15-6-2-7-16-27)28-17-8-3-9-18-28)37(25-26-13-4-1-5-14-26)21-12-22-41-34(24-33(39)40)35-30-19-10-11-20-31(30)36-34/h1-11,13-20,29,35-36H,12,21-25H2,(H,39,40).
What are the key properties of 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 565.74 g/mol, XLogP of 7.03, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[benzyl(3,3-diphenylpropanoyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69464896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).