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

C33H39N3O3S — CID 69466062

IUPAC2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)C(c2ccccc2)C2CCCCC2)Nc2ccccc2N1
InChIInChI=1S/C33H39N3O3S/c37-30(38)23-33(34-28-19-10-11-20-29(28)35-33)40-22-12-21-36(24-25-13-4-1-5-14-25)32(39)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-2,4-7,10-11,13-16,19-20,27,31,34-35H,3,8-9,12,17-18,21-24H2,(H,37,38)
InChIKeyNEWOGJUITHPGAV-UHFFFAOYSA-N
MW557.76 g/mol
LogP7.17
Rot. Bonds12

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

2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69466062) has the molecular formula C33H39N3O3S and a molecular weight of 557.76 g/mol. Its IUPAC name is 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69466062
Molecular FormulaC33H39N3O3S
Molecular Weight557.76 g/mol
Exact Mass557.27
IUPAC Name2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESO=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)C(c2ccccc2)C2CCCCC2)Nc2ccccc2N1
InChIInChI=1S/C33H39N3O3S/c37-30(38)23-33(34-28-19-10-11-20-29(28)35-33)40-22-12-21-36(24-25-13-4-1-5-14-25)32(39)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-2,4-7,10-11,13-16,19-20,27,31,34-35H,3,8-9,12,17-18,21-24H2,(H,37,38)
InChIKeyNEWOGJUITHPGAV-UHFFFAOYSA-N
XLogP7.17
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.17
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-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69466062) is 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is O=C(O)CC1(SCCCN(Cc2ccccc2)C(=O)C(c2ccccc2)C2CCCCC2)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is NEWOGJUITHPGAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O3S/c37-30(38)23-33(34-28-19-10-11-20-29(28)35-33)40-22-12-21-36(24-25-13-4-1-5-14-25)32(39)31(26-15-6-2-7-16-26)27-17-8-3-9-18-27/h1-2,4-7,10-11,13-16,19-20,27,31,34-35H,3,8-9,12,17-18,21-24H2,(H,37,38).
What are the key properties of 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 557.76 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[benzyl-(2-cyclohexyl-2-phenylacetyl)amino]propylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69466062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).