2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C28H35N3O4S — CID 59983266

IUPAC2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C
InChIInChI=1S/C28H35N3O4S/c1-7-8-9-17-31-19(3)24(26(32)30-23-18(2)11-10-12-22(23)35-6)29-25(31)20-13-15-21(16-14-20)36-28(4,5)27(33)34/h10-16H,7-9,17H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyMYCQTADIFBXWOG-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.57
Rot. Bonds11

About 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983266) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983266
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C
InChIInChI=1S/C28H35N3O4S/c1-7-8-9-17-31-19(3)24(26(32)30-23-18(2)11-10-12-22(23)35-6)29-25(31)20-13-15-21(16-14-20)36-28(4,5)27(33)34/h10-16H,7-9,17H2,1-6H3,(H,30,32)(H,33,34)
InChIKeyMYCQTADIFBXWOG-UHFFFAOYSA-N
XLogP6.57
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.67
LogP ≤ 56.57
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-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983266) is 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cccc2OC)c1C.
What is the InChIKey of 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is MYCQTADIFBXWOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-7-8-9-17-31-19(3)24(26(32)30-23-18(2)11-10-12-22(23)35-6)29-25(31)20-13-15-21(16-14-20)36-28(4,5)27(33)34/h10-16H,7-9,17H2,1-6H3,(H,30,32)(H,33,34).
What are the key properties of 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 509.67 g/mol, XLogP of 6.57, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-methoxy-6-methylphenyl)carbamoyl]-5-methyl-1-pentylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).