[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid

C14H23BrN4O4 — CID 68893984

IUPAC[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(Br)[nH]1
InChIInChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(22)16-7-5-4-6-9(18-12(20)21)11-17-8-10(15)19-11/h8-9,18H,4-7H2,1-3H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyDGVWXQUQVVKWST-UHFFFAOYSA-N
MW391.27 g/mol
LogP3.18
Rot. Bonds7

About [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid

[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid (PubChem CID 68893984) has the molecular formula C14H23BrN4O4 and a molecular weight of 391.27 g/mol. Its IUPAC name is [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid.

Molecular Properties

Compound Name[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
PubChem CID68893984
Molecular FormulaC14H23BrN4O4
Molecular Weight391.27 g/mol
Exact Mass390.09
IUPAC Name[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid
SMILESCC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(Br)[nH]1
InChIInChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(22)16-7-5-4-6-9(18-12(20)21)11-17-8-10(15)19-11/h8-9,18H,4-7H2,1-3H3,(H,16,22)(H,17,19)(H,20,21)
InChIKeyDGVWXQUQVVKWST-UHFFFAOYSA-N
XLogP3.18
TPSA116.34 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.27
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamate
CID 77201552
6-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-ylcarbamic acid
CID 141446573
[(1S)-1-(5-bromo-1H-imidazol-2-yl)-2-phenylethyl]carbamic acid
CID 142696255
tert-butyl N-[4-[5-(4-bromophenyl)-1H-imidazol-2-yl]butyl]carbamate
CID 91372126
tert-butyl N-[1-(1H-imidazol-2-yl)heptyl]carbamate
CID 141036536
[6-(carboxyamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]hexan-2-yl]carbamic acid
CID 135204157
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
(2S)-2-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 10586563
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 141497187
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
tert-butyl N-(5-hydroxyhexyl)carbamate
CID 130586251

Frequently Asked Questions

What is the IUPAC name of [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The IUPAC name of [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid (CID 68893984) is [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid.
What is the SMILES notation for [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The canonical SMILES for [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid is CC(C)(C)OC(=O)NCCCCC(NC(=O)O)c1ncc(Br)[nH]1.
What is the InChIKey of [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
The InChIKey is DGVWXQUQVVKWST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O4/c1-14(2,3)23-13(22)16-7-5-4-6-9(18-12(20)21)11-17-8-10(15)19-11/h8-9,18H,4-7H2,1-3H3,(H,16,22)(H,17,19)(H,20,21).
What are the key properties of [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid?
[1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid has a molecular weight of 391.27 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-bromo-1H-imidazol-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamic acid is sourced from PubChem (CID 68893984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).