2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C28H33N3O6 — CID 54076355

IUPAC2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(C(=O)N[C@@H](C)C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H33N3O6/c1-4-6-11-24-30-23(17-32)25(26(33)29-18(3)28(36)37-5-2)31(24)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)27(34)35/h7-10,12-15,18,32H,4-6,11,16-17H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyMJZGYJXXRVIWCF-SFHVURJKSA-N
MW507.59 g/mol
LogP3.81
Rot. Bonds12

About 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 54076355) has the molecular formula C28H33N3O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID54076355
Molecular FormulaC28H33N3O6
Molecular Weight507.59 g/mol
Exact Mass507.24
IUPAC Name2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(C(=O)N[C@@H](C)C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H33N3O6/c1-4-6-11-24-30-23(17-32)25(26(33)29-18(3)28(36)37-5-2)31(24)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)27(34)35/h7-10,12-15,18,32H,4-6,11,16-17H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1
InChIKeyMJZGYJXXRVIWCF-SFHVURJKSA-N
XLogP3.81
TPSA130.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.59
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 54076355) is 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CO)c(C(=O)N[C@@H](C)C(=O)OCC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is MJZGYJXXRVIWCF-SFHVURJKSA-N. The full InChI is InChI=1S/C28H33N3O6/c1-4-6-11-24-30-23(17-32)25(26(33)29-18(3)28(36)37-5-2)31(24)16-19-12-14-20(15-13-19)21-9-7-8-10-22(21)27(34)35/h7-10,12-15,18,32H,4-6,11,16-17H2,1-3H3,(H,29,33)(H,34,35)/t18-/m0/s1.
What are the key properties of 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 507.59 g/mol, XLogP of 3.81, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 54076355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).