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

C35H53FN6O5 — CID 77445159

IUPACtert-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
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H53FN6O5/c1-23(2)41-21-28(37-22-41)31(44)40(19-17-25-13-15-26(36)16-14-25)20-27-12-11-18-42(27)32(45)29(34(4,5)6)38-30(43)24(3)39(10)33(46)47-35(7,8)9/h13-16,21-24,27,29H,11-12,17-20H2,1-10H3,(H,38,43)
InChIKeySMAQZJFDCRJFEM-UHFFFAOYSA-N
MW656.84 g/mol
LogP5.07
Rot. Bonds11

About 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

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 (PubChem CID 77445159) has the molecular formula C35H53FN6O5 and a molecular weight of 656.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID77445159
Molecular FormulaC35H53FN6O5
Molecular Weight656.84 g/mol
Exact Mass656.41
IUPAC Nametert-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
SMILESCC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C35H53FN6O5/c1-23(2)41-21-28(37-22-41)31(44)40(19-17-25-13-15-26(36)16-14-25)20-27-12-11-18-42(27)32(45)29(34(4,5)6)38-30(43)24(3)39(10)33(46)47-35(7,8)9/h13-16,21-24,27,29H,11-12,17-20H2,1-10H3,(H,38,43)
InChIKeySMAQZJFDCRJFEM-UHFFFAOYSA-N
XLogP5.07
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.84
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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
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
2-[[1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]pyrrolidin-2-yl]methyl-(2-phenylethyl)amino]-2-oxoacetic acid
CID 77445117
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-[[(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
tert-butyl N-[2-[[1-[2-[[2-(4-fluorophenyl)ethyl-(1-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]-N-methylcarbamate
CID 123284766
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)-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
tert-butyl N-[1-[[1-[2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-[4-(trifluoromethoxy)phenoxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 77445119
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)NC(C(=O)N1CCCC1CN(CCc1ccc(F)cc1)C(=O)c1cn(C(C)C)cn1)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is SMAQZJFDCRJFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H53FN6O5/c1-23(2)41-21-28(37-22-41)31(44)40(19-17-25-13-15-26(36)16-14-25)20-27-12-11-18-42(27)32(45)29(34(4,5)6)38-30(43)24(3)39(10)33(46)47-35(7,8)9/h13-16,21-24,27,29H,11-12,17-20H2,1-10H3,(H,38,43).
What are the key properties of 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?
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 has a molecular weight of 656.84 g/mol, XLogP of 5.07, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 77445159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).