tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate

C23H33N5O5 — CID 53362595

IUPACtert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIInChI=1S/C23H33N5O5/c1-23(2,3)33-22(31)26-18-12-10-17(11-13-18)15-28-16-19(14-24-28)25-20(29)8-6-4-5-7-9-21(30)27-32/h10-14,16,32H,4-9,15H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyRNBIJFLCSVSISV-UHFFFAOYSA-N
MW459.55 g/mol
LogP4.06
Rot. Bonds11

About tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate

tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate (PubChem CID 53362595) has the molecular formula C23H33N5O5 and a molecular weight of 459.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate
PubChem CID53362595
Molecular FormulaC23H33N5O5
Molecular Weight459.55 g/mol
Exact Mass459.25
IUPAC Nametert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1
InChIInChI=1S/C23H33N5O5/c1-23(2,3)33-22(31)26-18-12-10-17(11-13-18)15-28-16-19(14-24-28)25-20(29)8-6-4-5-7-9-21(30)27-32/h10-14,16,32H,4-9,15H2,1-3H3,(H,25,29)(H,26,31)(H,27,30)
InChIKeyRNBIJFLCSVSISV-UHFFFAOYSA-N
XLogP4.06
TPSA134.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate (CID 53362595) is tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate?
The InChIKey is RNBIJFLCSVSISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O5/c1-23(2,3)33-22(31)26-18-12-10-17(11-13-18)15-28-16-19(14-24-28)25-20(29)8-6-4-5-7-9-21(30)27-32/h10-14,16,32H,4-9,15H2,1-3H3,(H,25,29)(H,26,31)(H,27,30).
What are the key properties of tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate?
tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate has a molecular weight of 459.55 g/mol, XLogP of 4.06, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-[[8-(hydroxyamino)-8-oxooctanoyl]amino]pyrazol-1-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 53362595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).