tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate

C25H32N4O5 — CID 16661615

IUPACtert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H32N4O5/c1-25(2,3)34-24(32)26-15-7-6-10-21-23(31)27-19-8-4-5-9-20(19)29(21)16-17-11-13-18(14-12-17)22(30)28-33/h4-5,8-9,11-14,21,33H,6-7,10,15-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeyPRJIYLHPVUWCFX-OAQYLSRUSA-N
MW468.55 g/mol
LogP3.83
Rot. Bonds8

About tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate

tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate (PubChem CID 16661615) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate
PubChem CID16661615
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nametert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1
InChIInChI=1S/C25H32N4O5/c1-25(2,3)34-24(32)26-15-7-6-10-21-23(31)27-19-8-4-5-9-20(19)29(21)16-17-11-13-18(14-12-17)22(30)28-33/h4-5,8-9,11-14,21,33H,6-7,10,15-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeyPRJIYLHPVUWCFX-OAQYLSRUSA-N
XLogP3.83
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate (CID 16661615) is tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate is CC(C)(C)OC(=O)NCCCC[C@@H]1C(=O)Nc2ccccc2N1Cc1ccc(C(=O)NO)cc1.
What is the InChIKey of tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate?
The InChIKey is PRJIYLHPVUWCFX-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-25(2,3)34-24(32)26-15-7-6-10-21-23(31)27-19-8-4-5-9-20(19)29(21)16-17-11-13-18(14-12-17)22(30)28-33/h4-5,8-9,11-14,21,33H,6-7,10,15-16H2,1-3H3,(H,26,32)(H,27,31)(H,28,30)/t21-/m1/s1.
What are the key properties of tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate?
tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate has a molecular weight of 468.55 g/mol, XLogP of 3.83, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(2R)-1-[[4-(hydroxycarbamoyl)phenyl]methyl]-3-oxo-2,4-dihydroquinoxalin-2-yl]butyl]carbamate is sourced from PubChem (CID 16661615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).