2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

C32H35N3O4S — CID 59983253

IUPAC2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C32H35N3O4S/c1-20-18-21(2)27(22(3)19-20)34-30(36)28-23(4)35(16-17-39-25-10-8-7-9-11-25)29(33-28)24-12-14-26(15-13-24)40-32(5,6)31(37)38/h7-15,18-19H,16-17H2,1-6H3,(H,34,36)(H,37,38)
InChIKeyJUCDDYAKUKGNAQ-UHFFFAOYSA-N
MW557.72 g/mol
LogP7.07
Rot. Bonds10

About 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid

2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 59983253) has the molecular formula C32H35N3O4S and a molecular weight of 557.72 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID59983253
Molecular FormulaC32H35N3O4S
Molecular Weight557.72 g/mol
Exact Mass557.23
IUPAC Name2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCc1cc(C)c(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c(C)c1
InChIInChI=1S/C32H35N3O4S/c1-20-18-21(2)27(22(3)19-20)34-30(36)28-23(4)35(16-17-39-25-10-8-7-9-11-25)29(33-28)24-12-14-26(15-13-24)40-32(5,6)31(37)38/h7-15,18-19H,16-17H2,1-6H3,(H,34,36)(H,37,38)
InChIKeyJUCDDYAKUKGNAQ-UHFFFAOYSA-N
XLogP7.07
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (CID 59983253) is 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is Cc1cc(C)c(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCOc3ccccc3)c2C)c(C)c1.
What is the InChIKey of 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is JUCDDYAKUKGNAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4S/c1-20-18-21(2)27(22(3)19-20)34-30(36)28-23(4)35(16-17-39-25-10-8-7-9-11-25)29(33-28)24-12-14-26(15-13-24)40-32(5,6)31(37)38/h7-15,18-19H,16-17H2,1-6H3,(H,34,36)(H,37,38).
What are the key properties of 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 557.72 g/mol, XLogP of 7.07, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[5-methyl-1-(2-phenoxyethyl)-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59983253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).