benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

C32H32BrClN6O4 — CID 175022737

IUPACbenzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C32H32BrClN6O4/c1-31(2,3)18-32(23-10-12-24(33)13-11-23)28(42)40(29(38-32)37-30(43)44-17-21-7-5-4-6-8-21)27(16-41)22-9-14-25(34)26(15-22)39-20-35-19-36-39/h4-15,19-20,27,41H,16-18H2,1-3H3,(H,37,38,43)/t27?,32-/m1/s1
InChIKeyQZOIGOHJNJYCIO-ZGKSLXBNSA-N
MW680.00 g/mol
LogP6.17
Rot. Bonds8

About benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate

benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (PubChem CID 175022737) has the molecular formula C32H32BrClN6O4 and a molecular weight of 680.00 g/mol. Its IUPAC name is benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
PubChem CID175022737
Molecular FormulaC32H32BrClN6O4
Molecular Weight680.00 g/mol
Exact Mass678.14
IUPAC Namebenzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate
SMILESCC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O
InChIInChI=1S/C32H32BrClN6O4/c1-31(2,3)18-32(23-10-12-24(33)13-11-23)28(42)40(29(38-32)37-30(43)44-17-21-7-5-4-6-8-21)27(16-41)22-9-14-25(34)26(15-22)39-20-35-19-36-39/h4-15,19-20,27,41H,16-18H2,1-3H3,(H,37,38,43)/t27?,32-/m1/s1
InChIKeyQZOIGOHJNJYCIO-ZGKSLXBNSA-N
XLogP6.17
TPSA121.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.00
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

benzyl N-[(4R)-4-(4-bromophenyl)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(N'-hydroxycarbamimidoyl)phenyl]-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-(4-isocyanophenyl)-5-oxoimidazol-2-yl]carbamate;benzyl N-[(4R)-1-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-4-[4-(1,2,4-oxadiazol-3-yl)phenyl]-5-oxoimidazol-2-yl]carbamate
CID 159562272
[[(4R)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]amino] benzoate
CID 163518400
[2-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-[4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] carbonochloridate
CID 138732755
(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-[4-(3-methyl-3-methylsulfonylbut-1-ynyl)phenyl]imidazol-4-one
CID 142558740
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
[(2S)-2-[(4R)-4-(4-bromophenyl)-4-(2-methylprop-2-enyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]-2-[4-chloro-3-[2-(difluoromethyl)-1,2,4-triazol-3-yl]phenyl]ethyl] 2-[1-(trifluoromethyl)cyclopropyl]acetate
CID 162037725
[2-[4-chloro-3-(3-methyl-2-pyridinyl)phenyl]-2-[(4R)-4-(2,2-dimethylpropyl)-4-(2-fluoro-4-methoxyphenyl)-5-oxo-2-(phenylmethoxycarbonylamino)imidazol-1-yl]ethyl] N,N-dimethylcarbamate
CID 138732959
(5R)-2-amino-3-[(1S)-1-[4-chloro-3-[5-(difluoromethyl)-1,2,4-triazol-1-yl]phenyl]-2-hydroxyethyl]-5-(2,2-dimethylpropyl)-5-(4-pyrimidin-2-ylphenyl)imidazol-4-one
CID 142559316
[(1S)-1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl] N-tert-butylcarbamate
CID 175024647
[2-[(4R)-2-amino-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-1-yl]-2-[4-chloro-3-(3-methyl-1,2,4-triazol-1-yl)phenyl]ethyl] N-(1-methylcyclopropyl)carbamate
CID 142559396
[(4R)-1-[(1S)-1-[4-chloro-3-(2H-tetrazol-5-yl)phenyl]-2-[[1-(trifluoromethyl)cyclopropyl]carbamoyloxy]ethyl]-4-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamic acid
CID 138732792
(5R)-2-amino-3-[(1S)-1-[4-chloro-3-(5-cyclopropyl-1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-5-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]-5-(2,2-dimethylpropyl)imidazol-4-one
CID 142558870

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The IUPAC name of benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate (CID 175022737) is benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The canonical SMILES for benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is CC(C)(C)C[C@]1(c2ccc(Br)cc2)N=C(NC(=O)OCc2ccccc2)N(C(CO)c2ccc(Cl)c(-n3cncn3)c2)C1=O.
What is the InChIKey of benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
The InChIKey is QZOIGOHJNJYCIO-ZGKSLXBNSA-N. The full InChI is InChI=1S/C32H32BrClN6O4/c1-31(2,3)18-32(23-10-12-24(33)13-11-23)28(42)40(29(38-32)37-30(43)44-17-21-7-5-4-6-8-21)27(16-41)22-9-14-25(34)26(15-22)39-20-35-19-36-39/h4-15,19-20,27,41H,16-18H2,1-3H3,(H,37,38,43)/t27?,32-/m1/s1.
What are the key properties of benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate?
benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate has a molecular weight of 680.00 g/mol, XLogP of 6.17, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4R)-4-(4-bromophenyl)-1-[1-[4-chloro-3-(1,2,4-triazol-1-yl)phenyl]-2-hydroxyethyl]-4-(2,2-dimethylpropyl)-5-oxoimidazol-2-yl]carbamate is sourced from PubChem (CID 175022737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).