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

C25H33N3O3S — CID 69464557

IUPAC2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCCC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)CCc1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-2-3-14-23(29)28(17-15-20-10-5-4-6-11-20)16-9-18-32-25(19-24(30)31)26-21-12-7-8-13-22(21)27-25/h4-8,10-13,26-27H,2-3,9,14-19H2,1H3,(H,30,31)
InChIKeyKXKYYKSNSSUDOT-UHFFFAOYSA-N
MW455.62 g/mol
LogP5.04
Rot. Bonds13

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

2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69464557) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69464557
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCCCCC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)CCc1ccccc1
InChIInChI=1S/C25H33N3O3S/c1-2-3-14-23(29)28(17-15-20-10-5-4-6-11-20)16-9-18-32-25(19-24(30)31)26-21-12-7-8-13-22(21)27-25/h4-8,10-13,26-27H,2-3,9,14-19H2,1H3,(H,30,31)
InChIKeyKXKYYKSNSSUDOT-UHFFFAOYSA-N
XLogP5.04
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 55.04
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-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69464557) is 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is CCCCC(=O)N(CCCSC1(CC(=O)O)Nc2ccccc2N1)CCc1ccccc1.
What is the InChIKey of 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is KXKYYKSNSSUDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-2-3-14-23(29)28(17-15-20-10-5-4-6-11-20)16-9-18-32-25(19-24(30)31)26-21-12-7-8-13-22(21)27-25/h4-8,10-13,26-27H,2-3,9,14-19H2,1H3,(H,30,31).
What are the key properties of 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 455.62 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[pentanoyl(2-phenylethyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69464557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).