4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

C23H33N3O3S — CID 87218950

IUPAC4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CNC(=O)[C@H](CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H33N3O3S/c1-4-5-6-21-24-12-20(13-25-22(27)19(15-30)11-16(2)3)26(21)14-17-7-9-18(10-8-17)23(28)29/h7-10,12,16,19,30H,4-6,11,13-15H2,1-3H3,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyJGAUMNLIYQFILK-IBGZPJMESA-N
MW431.60 g/mol
LogP4.18
Rot. Bonds12

About 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid

4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (PubChem CID 87218950) has the molecular formula C23H33N3O3S and a molecular weight of 431.60 g/mol. Its IUPAC name is 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
PubChem CID87218950
Molecular FormulaC23H33N3O3S
Molecular Weight431.60 g/mol
Exact Mass431.22
IUPAC Name4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid
SMILESCCCCc1ncc(CNC(=O)[C@H](CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C23H33N3O3S/c1-4-5-6-21-24-12-20(13-25-22(27)19(15-30)11-16(2)3)26(21)14-17-7-9-18(10-8-17)23(28)29/h7-10,12,16,19,30H,4-6,11,13-15H2,1-3H3,(H,25,27)(H,28,29)/t19-/m0/s1
InChIKeyJGAUMNLIYQFILK-IBGZPJMESA-N
XLogP4.18
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-butyl-5-[(2-sulfanylbutanoylamino)methyl]imidazol-1-yl]methyl]benzoic acid
CID 87218895
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-5-methyl-2-(sulfanylmethyl)hexanamide
CID 141217328
4-[[3-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-5-propyl-1,2,4-triazol-4-yl]methyl]benzoic acid
CID 87218458
N-[(3-benzyl-2-butylimidazol-4-yl)methyl]-2-(cyclopentylmethyl)-3-sulfanylpropanamide
CID 141217282
4-[[4-methyl-6-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]-2-propylbenzimidazol-1-yl]methyl]benzoic acid
CID 87743359
4-[[2-butyl-5-(2-carboxy-3-phenylpropyl)imidazol-1-yl]methyl]benzoic acid
CID 54294497
N-[[2-butyl-3-[(3-fluorophenyl)methyl]imidazol-4-yl]methyl]-4-methyl-2-sulfanylpentanamide
CID 141217344
2-[4-[[2-ethoxy-5-[[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoic acid
CID 87218480
4-[[2-butyl-4-chloro-5-[[(2-methyl-3-sulfanylpropanoyl)amino]methyl]imidazol-1-yl]methyl]benzoic acid
CID 75951837
4-[[2-butyl-5-(1-carboxyethenyl)imidazol-1-yl]methyl]benzoic acid
CID 22464021
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
3-[2-[2-butyl-3-[(4-carboxyphenyl)methyl]imidazol-4-yl]ethylsulfanyl]benzoic acid
CID 67753581

Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid (CID 87218950) is 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is CCCCc1ncc(CNC(=O)[C@H](CS)CC(C)C)n1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
The InChIKey is JGAUMNLIYQFILK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H33N3O3S/c1-4-5-6-21-24-12-20(13-25-22(27)19(15-30)11-16(2)3)26(21)14-17-7-9-18(10-8-17)23(28)29/h7-10,12,16,19,30H,4-6,11,13-15H2,1-3H3,(H,25,27)(H,28,29)/t19-/m0/s1.
What are the key properties of 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid?
4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid has a molecular weight of 431.60 g/mol, XLogP of 4.18, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-5-[[[(2R)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87218950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).