tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate

C36H48F2N6O3 — CID 140907777

IUPACtert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C36H48F2N6O3/c1-23-8-9-24(31(18-23)42-15-12-26(13-16-42)40-34(46)47-36(5,6)7)20-43-17-14-39-33(43)41-32(45)29-22-44(35(2,3)4)21-28(29)27-11-10-25(37)19-30(27)38/h8-11,14,17-19,26,28-29H,12-13,15-16,20-22H2,1-7H3,(H,40,46)(H,39,41,45)/t28-,29+/m0/s1
InChIKeyRTOMABGGKXHUFG-URLMMPGGSA-N
MW650.82 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate (PubChem CID 140907777) has the molecular formula C36H48F2N6O3 and a molecular weight of 650.82 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
PubChem CID140907777
Molecular FormulaC36H48F2N6O3
Molecular Weight650.82 g/mol
Exact Mass650.38
IUPAC Nametert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate
SMILESCc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C36H48F2N6O3/c1-23-8-9-24(31(18-23)42-15-12-26(13-16-42)40-34(46)47-36(5,6)7)20-43-17-14-39-33(43)41-32(45)29-22-44(35(2,3)4)21-28(29)27-11-10-25(37)19-30(27)38/h8-11,14,17-19,26,28-29H,12-13,15-16,20-22H2,1-7H3,(H,40,46)(H,39,41,45)/t28-,29+/m0/s1
InChIKeyRTOMABGGKXHUFG-URLMMPGGSA-N
XLogP6.46
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.82
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate with MolForge

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Related Compounds

1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]-N-(dimethylsulfamoyl)piperidine-4-carboxamide
CID 140907861
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)-1-(3-methylbutyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 140907796
ethyl 1-[2-[[2-[[(3S,4R)-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidine-4-carboxylate
CID 129182570
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-(2-methyl-4-pyridinyl)pyrrolidine-3-carboxamide
CID 140907846
tert-butyl 4-cyano-4-[(3R,4S)-3-(2,4-difluorophenyl)-4-[[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]carbamoyl]pyrrolidin-1-yl]piperidine-1-carboxylate
CID 140907771
(4R)-4-(2,4-difluorophenyl)-1-[3-(3-methoxy-1,2-oxazol-5-yl)propyl]-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]pyrrolidine-3-carboxamide
CID 129182914
(3S,4R)-4-(2,4-difluorophenyl)-N-[1-[(4-methyl-2-morpholin-4-ylphenyl)methyl]imidazol-2-yl]-1-[3-(3-oxo-1,2-oxazol-5-yl)propyl]pyrrolidine-3-carboxamide;trihydrochloride
CID 153281301
1-[2-[[2-[[(4R)-4-(2,4-difluorophenyl)-1-(3-pyrrolidin-1-ylsulfonylpropyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 162605602
1-[2-[[2-[[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methyl-4-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
CID 140907856
(3R,4R)-4-(2,4-difluorophenyl)-N-[1-[[2-(4,4-difluoropiperidin-1-yl)-4-methylphenyl]methyl]imidazol-2-yl]-3-fluoro-1-[1-(2-hydroxyethyl)piperidin-4-yl]pyrrolidine-3-carboxamide
CID 140907754
ethyl 1-[2-[[2-[[(3R,4R)-4-(2,4-difluorophenyl)-3-fluoro-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 140907811
ethyl 1-[2-[[2-[[4-(2,4-difluorophenyl)-3-methylpyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 162209625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate (CID 140907777) is tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate is Cc1ccc(Cn2ccnc2NC(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)c(N2CCC(NC(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate?
The InChIKey is RTOMABGGKXHUFG-URLMMPGGSA-N. The full InChI is InChI=1S/C36H48F2N6O3/c1-23-8-9-24(31(18-23)42-15-12-26(13-16-42)40-34(46)47-36(5,6)7)20-43-17-14-39-33(43)41-32(45)29-22-44(35(2,3)4)21-28(29)27-11-10-25(37)19-30(27)38/h8-11,14,17-19,26,28-29H,12-13,15-16,20-22H2,1-7H3,(H,40,46)(H,39,41,45)/t28-,29+/m0/s1.
What are the key properties of tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate has a molecular weight of 650.82 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[[2-[[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]amino]imidazol-1-yl]methyl]-5-methylphenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 140907777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).