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

C29H37N3O3S — CID 59983437

IUPAC2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C29H37N3O3S/c1-8-9-10-15-32-21(5)25(27(33)31-24-19(3)16-18(2)17-20(24)4)30-26(32)22-11-13-23(14-12-22)36-29(6,7)28(34)35/h11-14,16-17H,8-10,15H2,1-7H3,(H,31,33)(H,34,35)
InChIKeyFZNSEKKGKDILPX-UHFFFAOYSA-N
MW507.70 g/mol
LogP7.18
Rot. Bonds10

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

2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (PubChem CID 59983437) has the molecular formula C29H37N3O3S and a molecular weight of 507.70 g/mol. Its IUPAC name is 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
PubChem CID59983437
Molecular FormulaC29H37N3O3S
Molecular Weight507.70 g/mol
Exact Mass507.26
IUPAC Name2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid
SMILESCCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cc(C)cc2C)c1C
InChIInChI=1S/C29H37N3O3S/c1-8-9-10-15-32-21(5)25(27(33)31-24-19(3)16-18(2)17-20(24)4)30-26(32)22-11-13-23(14-12-22)36-29(6,7)28(34)35/h11-14,16-17H,8-10,15H2,1-7H3,(H,31,33)(H,34,35)
InChIKeyFZNSEKKGKDILPX-UHFFFAOYSA-N
XLogP7.18
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.70
LogP ≤ 57.18
H-Bond Donors ≤ 52
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-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid (CID 59983437) is 2-methyl-2-[4-[5-methyl-1-pentyl-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-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is CCCCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2c(C)cc(C)cc2C)c1C.
What is the InChIKey of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
The InChIKey is FZNSEKKGKDILPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N3O3S/c1-8-9-10-15-32-21(5)25(27(33)31-24-19(3)16-18(2)17-20(24)4)30-26(32)22-11-13-23(14-12-22)36-29(6,7)28(34)35/h11-14,16-17H,8-10,15H2,1-7H3,(H,31,33)(H,34,35).
What are the key properties of 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid?
2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid has a molecular weight of 507.70 g/mol, XLogP of 7.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[5-methyl-1-pentyl-4-[(2,4,6-trimethylphenyl)carbamoyl]imidazol-2-yl]phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 59983437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).