2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid

C27H27N3O3S — CID 11583693

IUPAC2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNC(=O)CC(c2ccccc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H27N3O3S/c31-25(18-22(20-10-3-1-4-11-20)21-12-5-2-6-13-21)28-16-9-17-34-27-29-23-14-7-8-15-24(23)30(27)19-26(32)33/h1-8,10-15,22H,9,16-19H2,(H,28,31)(H,32,33)
InChIKeyVUTVWDTZZKNJAD-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.94
Rot. Bonds11

About 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid

2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid (PubChem CID 11583693) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
PubChem CID11583693
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
SMILESO=C(O)Cn1c(SCCCNC(=O)CC(c2ccccc2)c2ccccc2)nc2ccccc21
InChIInChI=1S/C27H27N3O3S/c31-25(18-22(20-10-3-1-4-11-20)21-12-5-2-6-13-21)28-16-9-17-34-27-29-23-14-7-8-15-24(23)30(27)19-26(32)33/h1-8,10-15,22H,9,16-19H2,(H,28,31)(H,32,33)
InChIKeyVUTVWDTZZKNJAD-UHFFFAOYSA-N
XLogP4.94
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.94
H-Bond Donors ≤ 52
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-[3-(benzylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69315494
2-(2-butylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772433
2-[2-[3-[[cyclopropyl(phenyl)methyl]sulfonylamino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69464939
2-(2-propylsulfanylbenzimidazol-1-yl)acetic acid
CID 2772432
2-[2-[5-[benzyl(methyl)amino]-5-oxopentyl]sulfanylbenzimidazol-1-yl]acetic acid
CID 69319311
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-[2-[3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylsulfanyl]benzimidazol-1-yl]acetic acid
CID 69319278
N-[3-(4,5-diphenyl-1-propylimidazol-2-yl)sulfanylpropyl]-3-methylbutanamide
CID 4238393
2-(1-ethylbenzimidazol-2-yl)sulfanyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340390
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
tert-butyl 2-[2-[3-(furan-2-carbonylamino)propylsulfanyl]benzimidazol-1-yl]acetate
CID 91553576
2-[2-(2-methylpropylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 25330591

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid (CID 11583693) is 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid is O=C(O)Cn1c(SCCCNC(=O)CC(c2ccccc2)c2ccccc2)nc2ccccc21.
What is the InChIKey of 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
The InChIKey is VUTVWDTZZKNJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c31-25(18-22(20-10-3-1-4-11-20)21-12-5-2-6-13-21)28-16-9-17-34-27-29-23-14-7-8-15-24(23)30(27)19-26(32)33/h1-8,10-15,22H,9,16-19H2,(H,28,31)(H,32,33).
What are the key properties of 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid?
2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid has a molecular weight of 473.60 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(3,3-diphenylpropanoylamino)propylsulfanyl]benzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11583693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).