4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid

C27H32ClN3O4S — CID 87219092

IUPAC4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C27H32ClN3O4S/c1-3-4-10-24-30-25(28)22(15-29-26(32)21(17-36)13-18-8-6-5-7-9-18)31(24)16-20-12-11-19(27(33)34)14-23(20)35-2/h5-9,11-12,14,21,36H,3-4,10,13,15-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyAKNOQHXOEVFXBO-UHFFFAOYSA-N
MW530.09 g/mol
LogP5.04
Rot. Bonds13

About 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid

4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid (PubChem CID 87219092) has the molecular formula C27H32ClN3O4S and a molecular weight of 530.09 g/mol. Its IUPAC name is 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
PubChem CID87219092
Molecular FormulaC27H32ClN3O4S
Molecular Weight530.09 g/mol
Exact Mass529.18
IUPAC Name4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid
SMILESCCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C27H32ClN3O4S/c1-3-4-10-24-30-25(28)22(15-29-26(32)21(17-36)13-18-8-6-5-7-9-18)31(24)16-20-12-11-19(27(33)34)14-23(20)35-2/h5-9,11-12,14,21,36H,3-4,10,13,15-17H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyAKNOQHXOEVFXBO-UHFFFAOYSA-N
XLogP5.04
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.09
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
2-[2-butyl-5-chloro-3-[(2-propoxyphenyl)methyl]imidazol-4-yl]acetic acid
CID 20521508
2-benzyl-N-[(4-benzyl-5-propyl-1,2,4-triazol-3-yl)methyl]-3-sulfanylpropanamide
CID 141217309
2-[[2-[2-butyl-5-chloro-3-[(2-chlorophenyl)methyl]imidazol-4-yl]acetyl]amino]-3-phenylpropanoic acid
CID 67858633
2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
CID 87382305
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218950
2-benzyl-N-[[3-[[2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]phenyl]sulfonylamino]-3-oxopropyl]carbamoyl]-N-methyl-3-sulfanylpropanamide
CID 66562993
2-butyl-3-[(2-methoxy-4-methoxycarbonylphenyl)methyl]imidazole-4-carboxylic acid
CID 139628222

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid?
The IUPAC name of 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid (CID 87219092) is 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid?
The canonical SMILES for 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid is CCCCc1nc(Cl)c(CNC(=O)C(CS)Cc2ccccc2)n1Cc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid?
The InChIKey is AKNOQHXOEVFXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN3O4S/c1-3-4-10-24-30-25(28)22(15-29-26(32)21(17-36)13-18-8-6-5-7-9-18)31(24)16-20-12-11-19(27(33)34)14-23(20)35-2/h5-9,11-12,14,21,36H,3-4,10,13,15-17H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid?
4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid has a molecular weight of 530.09 g/mol, XLogP of 5.04, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[(2-benzyl-3-sulfanylpropanoyl)amino]methyl]-2-butyl-4-chloroimidazol-1-yl]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 87219092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).