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

C36H53FN6O5 — CID 123805427

IUPACtert-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
SMILESCC(C(=O)NC(C(=O)N1CCCC1CCN(CCc1ccc(F)cc1)C(=O)c1cn2c(n1)CCC2)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H53FN6O5/c1-24(40(8)34(47)48-36(5,6)7)31(44)39-30(35(2,3)4)33(46)43-20-9-11-27(43)18-22-41(21-17-25-13-15-26(37)16-14-25)32(45)28-23-42-19-10-12-29(42)38-28/h13-16,23-24,27,30H,9-12,17-22H2,1-8H3,(H,39,44)
InChIKeyDGRCESPWTDDRFM-UHFFFAOYSA-N
MW668.86 g/mol
LogP4.82
Rot. Bonds11

About 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

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 (PubChem CID 123805427) has the molecular formula C36H53FN6O5 and a molecular weight of 668.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID123805427
Molecular FormulaC36H53FN6O5
Molecular Weight668.86 g/mol
Exact Mass668.41
IUPAC Nametert-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
SMILESCC(C(=O)NC(C(=O)N1CCCC1CCN(CCc1ccc(F)cc1)C(=O)c1cn2c(n1)CCC2)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C36H53FN6O5/c1-24(40(8)34(47)48-36(5,6)7)31(44)39-30(35(2,3)4)33(46)43-20-9-11-27(43)18-22-41(21-17-25-13-15-26(37)16-14-25)32(45)28-23-42-19-10-12-29(42)38-28/h13-16,23-24,27,30H,9-12,17-22H2,1-8H3,(H,39,44)
InChIKeyDGRCESPWTDDRFM-UHFFFAOYSA-N
XLogP4.82
TPSA117.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500668.86
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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]-N-(2-phenylethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine-2-carboxamide
CID 157172300
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
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
N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorophenoxy)pyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 53374581
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,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-(4-fluorocyclohexa-1,3-dien-1-yl)oxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 129044228
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-(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]-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-[(2S)-1-[[(2S)-1-[(2S,4S)-2-[[2-(4-fluorophenyl)ethyl-(imidazo[1,2-a]pyridine-2-carbonyl)amino]methyl]-4-pyridin-4-yloxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate;N-[[(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2R)-2-methylbutanoyl]amino]butanoyl]-4-pyridin-4-yloxypyrrolidin-2-yl]methyl]-N-[2-(4-fluorophenyl)ethyl]imidazo[1,2-a]pyridine-2-carboxamide;1H-pyridin-4-one
CID 161364255

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C(=O)NC(C(=O)N1CCCC1CCN(CCc1ccc(F)cc1)C(=O)c1cn2c(n1)CCC2)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is DGRCESPWTDDRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H53FN6O5/c1-24(40(8)34(47)48-36(5,6)7)31(44)39-30(35(2,3)4)33(46)43-20-9-11-27(43)18-22-41(21-17-25-13-15-26(37)16-14-25)32(45)28-23-42-19-10-12-29(42)38-28/h13-16,23-24,27,30H,9-12,17-22H2,1-8H3,(H,39,44).
What are the key properties of 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?
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 has a molecular weight of 668.86 g/mol, XLogP of 4.82, 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-[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 is sourced from PubChem (CID 123805427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).