2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

C31H33N3O4S — CID 59983264

IUPAC2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C31H33N3O4S/c1-4-5-9-20-34-21-27(33-28(34)22-12-18-26(19-13-22)39-31(2,3)30(36)37)29(35)32-23-14-16-25(17-15-23)38-24-10-7-6-8-11-24/h6-8,10-19,21H,4-5,9,20H2,1-3H3,(H,32,35)(H,36,37)
InChIKeySCOFUESVKRGTDJ-UHFFFAOYSA-N
MW543.69 g/mol
LogP7.74
Rot. Bonds12

About 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 59983264) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID59983264
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Name2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1
InChIInChI=1S/C31H33N3O4S/c1-4-5-9-20-34-21-27(33-28(34)22-12-18-26(19-13-22)39-31(2,3)30(36)37)29(35)32-23-14-16-25(17-15-23)38-24-10-7-6-8-11-24/h6-8,10-19,21H,4-5,9,20H2,1-3H3,(H,32,35)(H,36,37)
InChIKeySCOFUESVKRGTDJ-UHFFFAOYSA-N
XLogP7.74
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (CID 59983264) is 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is CCCCCn1cc(C(=O)Nc2ccc(Oc3ccccc3)cc2)nc1-c1ccc(SC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is SCOFUESVKRGTDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-4-5-9-20-34-21-27(33-28(34)22-12-18-26(19-13-22)39-31(2,3)30(36)37)29(35)32-23-14-16-25(17-15-23)38-24-10-7-6-8-11-24/h6-8,10-19,21H,4-5,9,20H2,1-3H3,(H,32,35)(H,36,37).
What are the key properties of 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 543.69 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[1-pentyl-4-[(4-phenoxyphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59983264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).