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

C31H46FN5O3 — CID 157373397

IUPACN-[[(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C
InChIInChI=1S/C31H46FN5O3/c1-8-22(4)28(38)34-27(31(5,6)7)30(40)37-16-9-10-25(37)18-35(17-15-23-11-13-24(32)14-12-23)29(39)26-19-36(20-33-26)21(2)3/h11-14,19-22,25,27H,8-10,15-18H2,1-7H3,(H,34,38)/t22-,25+,27-/m1/s1
InChIKeyBKALAPKMXOLKJN-BUALBWRZSA-N
MW555.74 g/mol
LogP4.86
Rot. Bonds11

About 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

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 (PubChem CID 157373397) has the molecular formula C31H46FN5O3 and a molecular weight of 555.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID157373397
Molecular FormulaC31H46FN5O3
Molecular Weight555.74 g/mol
Exact Mass555.36
IUPAC NameN-[[(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
SMILESCC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C
InChIInChI=1S/C31H46FN5O3/c1-8-22(4)28(38)34-27(31(5,6)7)30(40)37-16-9-10-25(37)18-35(17-15-23-11-13-24(32)14-12-23)29(39)26-19-36(20-33-26)21(2)3/h11-14,19-22,25,27H,8-10,15-18H2,1-7H3,(H,34,38)/t22-,25+,27-/m1/s1
InChIKeyBKALAPKMXOLKJN-BUALBWRZSA-N
XLogP4.86
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.74
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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]-1-(4-fluorophenyl)-N-[2-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 158096904
(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)-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-[[(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
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-[[(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-[[1-[3,3-dimethyl-2-(propanoylamino)butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-3-methylimidazole-4-carboxamide
CID 123541848
N-[[(2S)-1-[(2S)-3-(dimethylamino)-2-[[(2R)-2-methylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide
CID 159536870
tert-butyl N-[(2S)-1-[[(2S)-1-[(2S)-2-[[imidazo[1,2-a]pyrimidine-2-carbonyl(2-phenylethyl)amino]methyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)imidazo[1,2-a]pyrimidine-2-carboxamide;imidazo[1,2-a]pyrimidine-2-carboxylic acid;methane
CID 158450534
N-[[1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 77445345
tert-butyl N-[1-[[1-[2-[2-[6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carbonyl-[2-(4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 123805427

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is BKALAPKMXOLKJN-BUALBWRZSA-N. The full InChI is InChI=1S/C31H46FN5O3/c1-8-22(4)28(38)34-27(31(5,6)7)30(40)37-16-9-10-25(37)18-35(17-15-23-11-13-24(32)14-12-23)29(39)26-19-36(20-33-26)21(2)3/h11-14,19-22,25,27H,8-10,15-18H2,1-7H3,(H,34,38)/t22-,25+,27-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 555.74 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157373397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).