tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate

C24H26BrN5O6 — CID 67378227

IUPACtert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(CCN(C(=O)OC(C)(C)C)c3cccc(Br)c3)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26BrN5O6/c1-24(2,3)36-23(32)29(17-7-5-6-15(25)12-17)11-10-21-26-14-19(28-21)18-9-8-16(27-22(31)35-4)13-20(18)30(33)34/h5-9,12-14H,10-11H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyHZUPXILFFPVFLI-UHFFFAOYSA-N
MW560.41 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate

tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate (PubChem CID 67378227) has the molecular formula C24H26BrN5O6 and a molecular weight of 560.41 g/mol. Its IUPAC name is tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate
PubChem CID67378227
Molecular FormulaC24H26BrN5O6
Molecular Weight560.41 g/mol
Exact Mass559.11
IUPAC Nametert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate
SMILESCOC(=O)Nc1ccc(-c2cnc(CCN(C(=O)OC(C)(C)C)c3cccc(Br)c3)[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C24H26BrN5O6/c1-24(2,3)36-23(32)29(17-7-5-6-15(25)12-17)11-10-21-26-14-19(28-21)18-9-8-16(27-22(31)35-4)13-20(18)30(33)34/h5-9,12-14H,10-11H2,1-4H3,(H,26,28)(H,27,31)
InChIKeyHZUPXILFFPVFLI-UHFFFAOYSA-N
XLogP5.91
TPSA139.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.41
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S)-1-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]but-3-enyl]carbamate
CID 131736630
methyl N-(4-bromo-3-nitrophenyl)carbamate
CID 116656693
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitrophenyl]acetic acid
CID 10870180
tert-butyl N-[2-[5-(2-methoxyphenyl)-1H-imidazol-2-yl]ethyl]carbamate
CID 71279113
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-[2-[5-[4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-1-phenylethyl]carbamate
CID 77201538
benzyl N-[[5-[4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]-1H-imidazol-2-yl]methyl]-N-propylcarbamate
CID 130414858
tert-butyl N-ethyl-N-(3-fluoro-4-nitrophenyl)carbamate
CID 125115881
tert-butyl N-[(3-bromophenyl)methyl]-N-(2,6-dimethyl-5-nitropyrimidin-4-yl)carbamate
CID 160513718
tert-butyl 3-[4-[(2S)-2-[5-[2-bromo-4-(methoxycarbonylamino)phenyl]-1H-imidazol-2-yl]-2-(phenylmethoxycarbonylamino)ethyl]-6-(dimethylamino)pyrimidin-2-yl]propanoate
CID 123260236
tert-butyl N-(2-bromo-5-nitro-4-pyridinyl)carbamate
CID 155389995
tert-butyl N-[3-[[4-(ethylamino)-5-nitro-2-pyridinyl]oxy]phenyl]carbamate
CID 68871818

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate (CID 67378227) is tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate is COC(=O)Nc1ccc(-c2cnc(CCN(C(=O)OC(C)(C)C)c3cccc(Br)c3)[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate?
The InChIKey is HZUPXILFFPVFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrN5O6/c1-24(2,3)36-23(32)29(17-7-5-6-15(25)12-17)11-10-21-26-14-19(28-21)18-9-8-16(27-22(31)35-4)13-20(18)30(33)34/h5-9,12-14H,10-11H2,1-4H3,(H,26,28)(H,27,31).
What are the key properties of tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate?
tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate has a molecular weight of 560.41 g/mol, XLogP of 5.91, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromophenyl)-N-[2-[5-[4-(methoxycarbonylamino)-2-nitrophenyl]-1H-imidazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 67378227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).