tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate

C19H33N5O7 — CID 18929146

IUPACtert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
SMILESCC(C)(C)OC(=O)NCC(CCCCn1ccnc1[N+](=O)[O-])ONC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O7/c1-18(2,3)29-16(25)21-13-14(31-22-17(26)30-19(4,5)6)9-7-8-11-23-12-10-20-15(23)24(27)28/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyCZEPYBOFWVBETJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.31
Rot. Bonds10

About tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate

tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate (PubChem CID 18929146) has the molecular formula C19H33N5O7 and a molecular weight of 443.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
PubChem CID18929146
Molecular FormulaC19H33N5O7
Molecular Weight443.50 g/mol
Exact Mass443.24
IUPAC Nametert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate
SMILESCC(C)(C)OC(=O)NCC(CCCCn1ccnc1[N+](=O)[O-])ONC(=O)OC(C)(C)C
InChIInChI=1S/C19H33N5O7/c1-18(2,3)29-16(25)21-13-14(31-22-17(26)30-19(4,5)6)9-7-8-11-23-12-10-20-15(23)24(27)28/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,25)(H,22,26)
InChIKeyCZEPYBOFWVBETJ-UHFFFAOYSA-N
XLogP3.31
TPSA146.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929137
tert-butyl N-[2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 18929152
tert-butyl N-[3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 21739612
tert-butyl N-[(2R)-2-aminooxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 22870440
tert-butyl N-[(2S)-2-hydroxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 22870443
tert-butyl N-[2-[(2-methyl-3-oxoheptan-2-yl)amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 53945177
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244910
2-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 54244911
1,5-Bis[(2-methylpropan-2-yl)oxycarbonylamino]pentyl imidazole-1-carboxylate
CID 59423856
2,6-Bis[(2-methylpropan-2-yl)oxycarbonylamino]hexyl imidazole-1-carboxylate
CID 59582140
5-[(2-Methylpropan-2-yl)oxycarbonylamino]-5-(2-nitroimidazol-1-yl)pentanoic acid
CID 67633988
tert-butyl N-[2-[[(3E)-3-hydroxyimino-2-methylheptan-2-yl]amino]oxy-3-(2-nitroimidazol-1-yl)propyl]carbamate
CID 87813594

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate?
The IUPAC name of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate (CID 18929146) is tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate.
What is the SMILES notation for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate?
The canonical SMILES for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate is CC(C)(C)OC(=O)NCC(CCCCn1ccnc1[N+](=O)[O-])ONC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate?
The InChIKey is CZEPYBOFWVBETJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O7/c1-18(2,3)29-16(25)21-13-14(31-22-17(26)30-19(4,5)6)9-7-8-11-23-12-10-20-15(23)24(27)28/h10,12,14H,7-9,11,13H2,1-6H3,(H,21,25)(H,22,26).
What are the key properties of tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate?
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate has a molecular weight of 443.50 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-nitroimidazol-1-yl)hexan-2-yl]oxycarbamate is sourced from PubChem (CID 18929146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).