2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

C28H35N3O4S — CID 59983473

IUPAC2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)c1
InChIInChI=1S/C28H35N3O4S/c1-18(2)9-8-16-31-19(3)24(26(32)29-21-10-7-11-22(17-21)35-6)30-25(31)20-12-14-23(15-13-20)36-28(4,5)27(33)34/h7,10-15,17-18H,8-9,16H2,1-6H3,(H,29,32)(H,33,34)
InChIKeyGATAISLFYSOQRS-UHFFFAOYSA-N
MW509.67 g/mol
LogP6.51
Rot. Bonds11

About 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid

2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983473) has the molecular formula C28H35N3O4S and a molecular weight of 509.67 g/mol. Its IUPAC name is 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
PubChem CID59983473
Molecular FormulaC28H35N3O4S
Molecular Weight509.67 g/mol
Exact Mass509.23
IUPAC Name2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
SMILESCOc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)c1
InChIInChI=1S/C28H35N3O4S/c1-18(2)9-8-16-31-19(3)24(26(32)29-21-10-7-11-22(17-21)35-6)30-25(31)20-12-14-23(15-13-20)36-28(4,5)27(33)34/h7,10-15,17-18H,8-9,16H2,1-6H3,(H,29,32)(H,33,34)
InChIKeyGATAISLFYSOQRS-UHFFFAOYSA-N
XLogP6.51
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 ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983473) is 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COc1cccc(NC(=O)c2nc(-c3ccc(SC(C)(C)C(=O)O)cc3)n(CCCC(C)C)c2C)c1.
What is the InChIKey of 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is GATAISLFYSOQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O4S/c1-18(2)9-8-16-31-19(3)24(26(32)29-21-10-7-11-22(17-21)35-6)30-25(31)20-12-14-23(15-13-20)36-28(4,5)27(33)34/h7,10-15,17-18H,8-9,16H2,1-6H3,(H,29,32)(H,33,34).
What are the key properties of 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 509.67 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(3-methoxyphenyl)carbamoyl]-5-methyl-1-(4-methylpentyl)imidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).