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

C35H46FN7O4 — CID 77445113

IUPACN-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C35H46FN7O4/c1-23(37-5)31(44)40-30(35(2,3)4)34(47)43-19-27(39-32(45)25-10-8-7-9-11-25)18-28(43)20-42(33(46)29-21-41(6)22-38-29)17-16-24-12-14-26(36)15-13-24/h7-15,21-23,27-28,30,37H,16-20H2,1-6H3,(H,39,45)(H,40,44)
InChIKeyUBPYFCDVATWXGG-UHFFFAOYSA-N
MW647.80 g/mol
LogP2.78
Rot. Bonds12

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

N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide (PubChem CID 77445113) has the molecular formula C35H46FN7O4 and a molecular weight of 647.80 g/mol. Its IUPAC name is N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide.

Molecular Properties

Compound NameN-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
PubChem CID77445113
Molecular FormulaC35H46FN7O4
Molecular Weight647.80 g/mol
Exact Mass647.36
IUPAC NameN-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide
SMILESCNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C
InChIInChI=1S/C35H46FN7O4/c1-23(37-5)31(44)40-30(35(2,3)4)34(47)43-19-27(39-32(45)25-10-8-7-9-11-25)18-28(43)20-42(33(46)29-21-41(6)22-38-29)17-16-24-12-14-26(36)15-13-24/h7-15,21-23,27-28,30,37H,16-20H2,1-6H3,(H,39,45)(H,40,44)
InChIKeyUBPYFCDVATWXGG-UHFFFAOYSA-N
XLogP2.78
TPSA128.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.80
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Related Compounds

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5-(Azetidine-1-carbonyl)-2,3-dimethyl-3H-imidazole-4-carboxylic acid [2-(1-methyl-4-phenyl-1H-imidazol-2-yl)-ethyl]-amide
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8-((3-(1H-Imidazol-1-YL)PR)amino)3-ME-7-(1-PH-ET)3,7-dihydro-1H-purine-2,6-dione
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Brr2-IN-2
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(2S)-N-[(2S)-1-[[(2S)-3-amino-1-[[(2S)-1-[(2S)-2-[1-(cyclohexylmethyl)-4-phenylimidazol-2-yl]pyrrolidin-1-yl]-3-cyclopentyl-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-1-benzoylpyrrolidine-2-carboxamide
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CID 122203596
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CID 126615756

Frequently Asked Questions

What is the IUPAC name of N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The IUPAC name of N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide (CID 77445113) is N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide.
What is the SMILES notation for N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The canonical SMILES for N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide is CNC(C)C(=O)NC(C(=O)N1CC(NC(=O)c2ccccc2)CC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C)cn1)C(C)(C)C.
What is the InChIKey of N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
The InChIKey is UBPYFCDVATWXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN7O4/c1-23(37-5)31(44)40-30(35(2,3)4)34(47)43-19-27(39-32(45)25-10-8-7-9-11-25)18-28(43)20-42(33(46)29-21-41(6)22-38-29)17-16-24-12-14-26(36)15-13-24/h7-15,21-23,27-28,30,37H,16-20H2,1-6H3,(H,39,45)(H,40,44).
What are the key properties of N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide?
N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide has a molecular weight of 647.80 g/mol, XLogP of 2.78, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-benzamido-1-[3,3-dimethyl-2-[2-(methylamino)propanoylamino]butanoyl]pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-1-methylimidazole-4-carboxamide is sourced from PubChem (CID 77445113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).