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

C28H31N3O3S — CID 69464578

IUPAC2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(CCc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C28H31N3O3S/c32-26(20-23-12-5-2-6-13-23)31(18-16-22-10-3-1-4-11-22)17-9-19-35-28(21-27(33)34)29-24-14-7-8-15-25(24)30-28/h1-8,10-15,29-30H,9,16-21H2,(H,33,34)
InChIKeyVNCNJXXPVWQDKP-UHFFFAOYSA-N
MW489.64 g/mol
LogP5.09
Rot. Bonds12

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

2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69464578) has the molecular formula C28H31N3O3S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69464578
Molecular FormulaC28H31N3O3S
Molecular Weight489.64 g/mol
Exact Mass489.21
IUPAC Name2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(CCc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1
InChIInChI=1S/C28H31N3O3S/c32-26(20-23-12-5-2-6-13-23)31(18-16-22-10-3-1-4-11-22)17-9-19-35-28(21-27(33)34)29-24-14-7-8-15-25(24)30-28/h1-8,10-15,29-30H,9,16-21H2,(H,33,34)
InChIKeyVNCNJXXPVWQDKP-UHFFFAOYSA-N
XLogP5.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.64
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69464578) is 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCN(CCc2ccccc2)C(=O)Cc2ccccc2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is VNCNJXXPVWQDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3S/c32-26(20-23-12-5-2-6-13-23)31(18-16-22-10-3-1-4-11-22)17-9-19-35-28(21-27(33)34)29-24-14-7-8-15-25(24)30-28/h1-8,10-15,29-30H,9,16-21H2,(H,33,34).
What are the key properties of 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 489.64 g/mol, XLogP of 5.09, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-phenylacetyl)-(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69464578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).