tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

C32H39BrClN5O6 — CID 138732950

IUPACtert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OC(C)(C)C)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(C(N)=O)c2)C1=O
InChIInChI=1S/C32H39BrClN5O6/c1-30(2,3)17-32(19-8-10-20(33)11-9-19)26(41)39(27(38-32)37-29(43)45-31(4,5)6)24(16-44-28(42)36-21-12-13-21)18-7-14-23(34)22(15-18)25(35)40/h7-11,14-15,21,24H,12-13,16-17H2,1-6H3,(H2,35,40)(H,36,42)(H,37,38,43)/t24?,32-/m1/s1
InChIKeyCWELSLDUOYVPJC-AJLMHGPESA-N
MW705.05 g/mol
LogP6.19
Rot. Bonds8

About tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (PubChem CID 138732950) has the molecular formula C32H39BrClN5O6 and a molecular weight of 705.05 g/mol. Its IUPAC name is tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
PubChem CID138732950
Molecular FormulaC32H39BrClN5O6
Molecular Weight705.05 g/mol
Exact Mass703.18
IUPAC Nametert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OC(C)(C)C)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(C(N)=O)c2)C1=O
InChIInChI=1S/C32H39BrClN5O6/c1-30(2,3)17-32(19-8-10-20(33)11-9-19)26(41)39(27(38-32)37-29(43)45-31(4,5)6)24(16-44-28(42)36-21-12-13-21)18-7-14-23(34)22(15-18)25(35)40/h7-11,14-15,21,24H,12-13,16-17H2,1-6H3,(H2,35,40)(H,36,42)(H,37,38,43)/t24?,32-/m1/s1
InChIKeyCWELSLDUOYVPJC-AJLMHGPESA-N
XLogP6.19
TPSA152.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.05
LogP ≤ 56.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-2-[(4R)-2-amino-4-(4-bromophenyl)-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-(3-carbamoyl-4-chlorophenyl)ethyl] N-cyclopropylcarbamate
CID 138733031
tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1H-1,2,4-triazol-5-yl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-pyrazin-2-ylphenyl)-5-oxoimidazol-2-yl]carbamate
CID 138732688
tert-butyl N-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]carbamate
CID 138733170
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(methylcarbamothioyl)phenyl]ethyl] N-cyclopropylcarbamate
CID 138551969
tert-butyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(dimethylaminomethylidenecarbamoyl)phenyl]-2-(cyclopropylcarbamoyloxy)ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]cyclohexa-2,4-dien-1-yl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
CID 139305809
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-4-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304871
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[1-(difluoromethyl)imidazol-2-yl]phenyl]ethyl] N-cyclopropylcarbamate
CID 139304870
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(6-oxo-1H-pyrimidin-2-yl)phenyl]ethyl] N-cyclopropylcarbamate
CID 139304623
[(2S)-2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]ethyl] N-cyclobutylcarbamate
CID 138552211
[1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[2-iodo-1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
CID 155094538
[2-[(4R)-2-amino-4-[4-(1-cyclopropylpyrazol-4-yl)phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]ethyl] N-[1-(trifluoromethyl)cyclopropyl]carbamate
CID 142559064
[(2R)-2-(4-bromo-2-fluorophenyl)-1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl] N-tert-butylcarbamate
CID 175024646

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (CID 138732950) is tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is CC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OC(C)(C)C)N(C(COC(=O)NC2CC2)c2ccc(Cl)c(C(N)=O)c2)C1=O.
What is the InChIKey of tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The InChIKey is CWELSLDUOYVPJC-AJLMHGPESA-N. The full InChI is InChI=1S/C32H39BrClN5O6/c1-30(2,3)17-32(19-8-10-20(33)11-9-19)26(41)39(27(38-32)37-29(43)45-31(4,5)6)24(16-44-28(42)36-21-12-13-21)18-7-14-23(34)22(15-18)25(35)40/h7-11,14-15,21,24H,12-13,16-17H2,1-6H3,(H2,35,40)(H,36,42)(H,37,38,43)/t24?,32-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate has a molecular weight of 705.05 g/mol, XLogP of 6.19, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-4-(4-bromophenyl)-1-[1-(3-carbamoyl-4-chlorophenyl)-2-(cyclopropylcarbamoyloxy)ethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is sourced from PubChem (CID 138732950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).