5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid

C21H28N4O3 — CID 122056814

IUPAC5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C21H28N4O3/c1-15-11-18(25-14-22-13-23-25)8-9-19(15)21(28)24-17(7-10-20(26)27)12-16-5-3-2-4-6-16/h8-9,11,13-14,16-17H,2-7,10,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyYIDLFYMAQWBQMJ-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.51
Rot. Bonds8

About 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid

5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid (PubChem CID 122056814) has the molecular formula C21H28N4O3 and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
PubChem CID122056814
Molecular FormulaC21H28N4O3
Molecular Weight384.48 g/mol
Exact Mass384.22
IUPAC Name5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid
SMILESCc1cc(-n2cncn2)ccc1C(=O)NC(CCC(=O)O)CC1CCCCC1
InChIInChI=1S/C21H28N4O3/c1-15-11-18(25-14-22-13-23-25)8-9-19(15)21(28)24-17(7-10-20(26)27)12-16-5-3-2-4-6-16/h8-9,11,13-14,16-17H,2-7,10,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyYIDLFYMAQWBQMJ-UHFFFAOYSA-N
XLogP3.51
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid with MolForge

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Related Compounds

5-cyclohexyl-4-[(6-methylpyridine-3-carbonyl)amino]pentanoic acid
CID 122056442
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119399013
2-methyl-3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119237737
5-cyclohexyl-4-[(1-methyl-5-propan-2-ylpyrazole-3-carbonyl)amino]pentanoic acid
CID 122056821
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
3-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 125153935
5-cyclohexyl-4-[(1-methyl-2-oxoquinoline-4-carbonyl)amino]pentanoic acid
CID 122056451
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
5-cyclohexyl-4-[[3-(dimethylcarbamoyl)benzoyl]amino]pentanoic acid
CID 122056899
N-[4-(hydroxymethyl)oxan-4-yl]-2-methyl-4-(1,2,4-triazol-1-yl)benzamide
CID 146088184

Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid (CID 122056814) is 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid is Cc1cc(-n2cncn2)ccc1C(=O)NC(CCC(=O)O)CC1CCCCC1.
What is the InChIKey of 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
The InChIKey is YIDLFYMAQWBQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O3/c1-15-11-18(25-14-22-13-23-25)8-9-19(15)21(28)24-17(7-10-20(26)27)12-16-5-3-2-4-6-16/h8-9,11,13-14,16-17H,2-7,10,12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid?
5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-4-[[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 122056814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).