tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate

C20H25BrN4O2 — CID 130415178

IUPACtert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
SMILESC[C@H](C#N)CN(C(=O)OC(C)(C)C)[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H25BrN4O2/c1-13(10-22)12-25(19(26)27-20(3,4)5)14(2)18-23-11-17(24-18)15-6-8-16(21)9-7-15/h6-9,11,13-14H,12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyKOXMHHCHDRKORZ-KGLIPLIRSA-N
MW433.35 g/mol
LogP5.30
Rot. Bonds5

About tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate

tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate (PubChem CID 130415178) has the molecular formula C20H25BrN4O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
PubChem CID130415178
Molecular FormulaC20H25BrN4O2
Molecular Weight433.35 g/mol
Exact Mass432.12
IUPAC Nametert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate
SMILESC[C@H](C#N)CN(C(=O)OC(C)(C)C)[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1
InChIInChI=1S/C20H25BrN4O2/c1-13(10-22)12-25(19(26)27-20(3,4)5)14(2)18-23-11-17(24-18)15-6-8-16(21)9-7-15/h6-9,11,13-14H,12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1
InChIKeyKOXMHHCHDRKORZ-KGLIPLIRSA-N
XLogP5.30
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.35
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate with MolForge

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Related Compounds

methyl N-[1-[[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-[(2S)-2-cyanopropyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 130415079
tert-butyl N-[(1R)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 59347645
tert-butyl 3-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-iminopentanoate
CID 174671208
tert-butyl N-[[5-(4-bromophenyl)-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 123310590
tert-butyl 4-methyl-3-[5-[4-[4-[2-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-3-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pentanoate
CID 123634840
tert-butyl N-methyl-N-[(1S)-1-[5-[4-[4-[2-[(1S)-1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]-4,5-dihydro-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]ethyl]carbamate
CID 71129701
[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]-2-methylpropyl]carbamic acid
CID 141368702
tert-butyl 2-[[1-[5-[4-[4-[2-[2,2-dimethyl-1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]amino]propyl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoacetate
CID 123955474
(2S)-N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-2-ethoxypropanamide
CID 99791201
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-methyl-N-[[5-(4-phenylphenyl)-1H-imidazol-2-yl]methyl]carbamate
CID 67214930
2-[[5-(4-bromophenyl)-1H-imidazol-2-yl]sulfanyl]-N-tert-butylpropanamide
CID 24500657

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate (CID 130415178) is tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate is C[C@H](C#N)CN(C(=O)OC(C)(C)C)[C@@H](C)c1ncc(-c2ccc(Br)cc2)[nH]1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate?
The InChIKey is KOXMHHCHDRKORZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C20H25BrN4O2/c1-13(10-22)12-25(19(26)27-20(3,4)5)14(2)18-23-11-17(24-18)15-6-8-16(21)9-7-15/h6-9,11,13-14H,12H2,1-5H3,(H,23,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate?
tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate has a molecular weight of 433.35 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-(4-bromophenyl)-1H-imidazol-2-yl]ethyl]-N-[(2S)-2-cyanopropyl]carbamate is sourced from PubChem (CID 130415178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).