2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid

C18H28N2O3 — CID 119170063

IUPAC2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C18H28N2O3/c1-11(2)16(18(22)23)19-17(21)15-10-12(3)20(13(15)4)14-8-6-5-7-9-14/h10-11,14,16H,5-9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyACZJHSYVVYKGEX-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.45
Rot. Bonds5

About 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid

2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid (PubChem CID 119170063) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
PubChem CID119170063
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)c(C)n1C1CCCCC1
InChIInChI=1S/C18H28N2O3/c1-11(2)16(18(22)23)19-17(21)15-10-12(3)20(13(15)4)14-8-6-5-7-9-14/h10-11,14,16H,5-9H2,1-4H3,(H,19,21)(H,22,23)
InChIKeyACZJHSYVVYKGEX-UHFFFAOYSA-N
XLogP3.45
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[(2,5-dimethyl-1-propan-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119369450
1-cyclohexyl-N-[2-(diethylamino)propyl]-2,5-dimethylpyrrole-3-carboxamide
CID 55683303
N-[1-(1,3-benzodioxol-5-yl)ethyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
CID 24630048
N-(2-aminoethyl)-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
CID 119383110
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide
CID 55471878
1-cyclohexyl-2,5-dimethyl-N-piperidin-3-ylpyrrole-3-carboxamide;hydrochloride
CID 119425757
N-(1-amino-2-methylpropan-2-yl)-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119522503
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-cyclohexyl-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119456498
N-[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-1-cyclopropyl-2,5-dimethylpyrrole-3-carboxamide
CID 98764462
ethyl 1-cyclohexyl-2,5-dimethylpyrrole-3-carboxylate
CID 90379200
2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)-methylamino]acetic acid
CID 119172084
(2S)-2-[(2,5-dimethyl-1-pyridin-2-ylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid
CID 119360329

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid (CID 119170063) is 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)NC(C(=O)O)C(C)C)c(C)n1C1CCCCC1.
What is the InChIKey of 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
The InChIKey is ACZJHSYVVYKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(2)16(18(22)23)19-17(21)15-10-12(3)20(13(15)4)14-8-6-5-7-9-14/h10-11,14,16H,5-9H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid?
2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid has a molecular weight of 320.43 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclohexyl-2,5-dimethylpyrrole-3-carbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 119170063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).