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

C26H27N3O3S — CID 69465022

IUPAC2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCNC(=O)C(c2ccccc2)c2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C26H27N3O3S/c30-23(31)18-26(28-21-14-7-8-15-22(21)29-26)33-17-9-16-27-25(32)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,24,28-29H,9,16-18H2,(H,27,32)(H,30,31)
InChIKeyQGMOMCXKWADQMY-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.72
Rot. Bonds10

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

2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69465022) has the molecular formula C26H27N3O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69465022
Molecular FormulaC26H27N3O3S
Molecular Weight461.59 g/mol
Exact Mass461.18
IUPAC Name2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCNC(=O)C(c2ccccc2)c2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C26H27N3O3S/c30-23(31)18-26(28-21-14-7-8-15-22(21)29-26)33-17-9-16-27-25(32)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,24,28-29H,9,16-18H2,(H,27,32)(H,30,31)
InChIKeyQGMOMCXKWADQMY-UHFFFAOYSA-N
XLogP4.72
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69465022) is 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCNC(=O)C(c2ccccc2)c2ccccc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is QGMOMCXKWADQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O3S/c30-23(31)18-26(28-21-14-7-8-15-22(21)29-26)33-17-9-16-27-25(32)24(19-10-3-1-4-11-19)20-12-5-2-6-13-20/h1-8,10-15,24,28-29H,9,16-18H2,(H,27,32)(H,30,31).
What are the key properties of 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 461.59 g/mol, XLogP of 4.72, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2,2-diphenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69465022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).