2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

C28H35N3O3S — CID 87382507

IUPAC2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CNC(=O)[C@H](S)CC(C)C)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H35N3O3S/c1-4-5-10-26-30-22(16-29-27(32)25(35)15-19(2)3)18-31(26)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(33)34/h6-9,11-14,18-19,25,35H,4-5,10,15-17H2,1-3H3,(H,29,32)(H,33,34)/t25-/m1/s1
InChIKeyHHQSZLYYQXDMCM-RUZDIDTESA-N
MW493.67 g/mol
LogP5.60
Rot. Bonds12

About 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87382507) has the molecular formula C28H35N3O3S and a molecular weight of 493.67 g/mol. Its IUPAC name is 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID87382507
Molecular FormulaC28H35N3O3S
Molecular Weight493.67 g/mol
Exact Mass493.24
IUPAC Name2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CNC(=O)[C@H](S)CC(C)C)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C28H35N3O3S/c1-4-5-10-26-30-22(16-29-27(32)25(35)15-19(2)3)18-31(26)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(33)34/h6-9,11-14,18-19,25,35H,4-5,10,15-17H2,1-3H3,(H,29,32)(H,33,34)/t25-/m1/s1
InChIKeyHHQSZLYYQXDMCM-RUZDIDTESA-N
XLogP5.60
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.67
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-butyl-4-chloro-5-[[[(2S)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 155533580
2-benzyl-N-[[2-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methyl]-3-sulfanylpropanamide
CID 87382305
2-[4-[[2-butyl-4-cyclopropyl-5-[[[(2S)-3-cyclopropyl-2-sulfanylpropanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87219049
2-[4-[(4-ethoxycarbonyl-2-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10644217
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]-3-fluorophenyl]benzoic acid
CID 71554066
2-[4-[(5-butylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 10449557
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid (CID 87382507) is 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CNC(=O)[C@H](S)CC(C)C)cn1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is HHQSZLYYQXDMCM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H35N3O3S/c1-4-5-10-26-30-22(16-29-27(32)25(35)15-19(2)3)18-31(26)17-20-11-13-21(14-12-20)23-8-6-7-9-24(23)28(33)34/h6-9,11-14,18-19,25,35H,4-5,10,15-17H2,1-3H3,(H,29,32)(H,33,34)/t25-/m1/s1.
What are the key properties of 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 493.67 g/mol, XLogP of 5.60, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-4-[[[(2R)-4-methyl-2-sulfanylpentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87382507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).