N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide

C27H38FN5O3 — CID 123541848

IUPACN-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cncn1C)C(C)(C)C
InChIInChI=1S/C27H38FN5O3/c1-6-23(34)30-24(27(2,3)4)26(36)33-14-7-8-21(33)17-32(25(35)22-16-29-18-31(22)5)15-13-19-9-11-20(28)12-10-19/h9-12,16,18,21,24H,6-8,13-15,17H2,1-5H3,(H,30,34)
InChIKeyNVPVOFWTGHKPHP-UHFFFAOYSA-N
MW499.63 g/mol
LogP3.18
Rot. Bonds9

About N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide

N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide (PubChem CID 123541848) has the molecular formula C27H38FN5O3 and a molecular weight of 499.63 g/mol. Its IUPAC name is N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide
PubChem CID123541848
Molecular FormulaC27H38FN5O3
Molecular Weight499.63 g/mol
Exact Mass499.30
IUPAC NameN-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide
SMILESCCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cncn1C)C(C)(C)C
InChIInChI=1S/C27H38FN5O3/c1-6-23(34)30-24(27(2,3)4)26(36)33-14-7-8-21(33)17-32(25(35)22-16-29-18-31(22)5)15-13-19-9-11-20(28)12-10-19/h9-12,16,18,21,24H,6-8,13-15,17H2,1-5H3,(H,30,34)
InChIKeyNVPVOFWTGHKPHP-UHFFFAOYSA-N
XLogP3.18
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-propan-2-ylimidazole-4-carboxamide
CID 157373397
(2R)-N-[(2S)-1-[(2S)-2-[[2-(4-fluorophenyl)ethyl-[3-(4-fluorophenyl)-2-oxopropanoyl]amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 159463681
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 158096904
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-5-phenyl-1,3,4-oxadiazole-2-carboxamide
CID 157238983
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-propan-2-ylimidazole-4-carbonyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445159
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-[4-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)carbamoyl]phenoxy]-N-(2-phenylethyl)benzamide
CID 157412817
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 157172300
N-[[1-[3,3-dimethyl-2-[[2-(methylamino)acetyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-4-oxo-N-(2-phenylethyl)butanamide
CID 134423456
4-(aminomethyl)-N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)benzamide
CID 15947861
N-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2R)-2-methylbutanoyl]amino]acetyl]pyrrolidin-2-yl]methyl]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]imidazole-4-carboxamide
CID 148822387
N-[1-[2-[[formyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-(methylamino)acetamide
CID 143577788
N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-1H-indole-2-carboxamide
CID 53373863

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide?
The IUPAC name of N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide (CID 123541848) is N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide is CCC(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cncn1C)C(C)(C)C.
What is the InChIKey of N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide?
The InChIKey is NVPVOFWTGHKPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38FN5O3/c1-6-23(34)30-24(27(2,3)4)26(36)33-14-7-8-21(33)17-32(25(35)22-16-29-18-31(22)5)15-13-19-9-11-20(28)12-10-19/h9-12,16,18,21,24H,6-8,13-15,17H2,1-5H3,(H,30,34).
What are the key properties of N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide?
N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide is sourced from PubChem (CID 123541848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).