tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate

C29H38N4O4 — CID 158403850

IUPACtert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCCCCCC(C)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H38N4O4/c1-6-22(32-28(36)37-29(3,4)5)26-31-24-18-13-17-23(30-19-12-8-9-14-20(2)34)25(24)27(35)33(26)21-15-10-7-11-16-21/h7,10-11,13,15-18,22,30H,6,8-9,12,14,19H2,1-5H3,(H,32,36)/t22-/m0/s1
InChIKeyXJXWLFIXCITMMA-QFIPXVFZSA-N
MW506.65 g/mol
LogP5.92
Rot. Bonds11

About tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate

tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate (PubChem CID 158403850) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
PubChem CID158403850
Molecular FormulaC29H38N4O4
Molecular Weight506.65 g/mol
Exact Mass506.29
IUPAC Nametert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCCCCCC(C)=O)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H38N4O4/c1-6-22(32-28(36)37-29(3,4)5)26-31-24-18-13-17-23(30-19-12-8-9-14-20(2)34)25(24)27(35)33(26)21-15-10-7-11-16-21/h7,10-11,13,15-18,22,30H,6,8-9,12,14,19H2,1-5H3,(H,32,36)/t22-/m0/s1
InChIKeyXJXWLFIXCITMMA-QFIPXVFZSA-N
XLogP5.92
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S)-1-(4-oxo-3-phenyl-5-prop-1-ynylquinazolin-2-yl)propyl]carbamate
CID 151110039
tert-butyl N-[(1S)-1-[4-oxo-5-[4-(3-oxobutyl)piperidin-1-yl]-3-phenylquinazolin-2-yl]propyl]carbamate
CID 160977053
6-[[[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]amino]methyl]pyridine-3-carboxylic acid
CID 137368201
tert-butyl N-[(1S)-1-[5-[4-(1,3-dioxoisoindol-2-yl)butyl]-4-oxo-3-phenylquinazolin-2-yl]propyl]carbamate
CID 146634121
ethyl 4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-oxo-3-phenylquinazolin-5-yl]benzoate
CID 153495890
tert-butyl N-[(1S)-1-deuterio-1-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)propyl]carbamate
CID 140814473
tert-butyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-4-oxo-3-phenylquinazolin-5-yl]butanoate
CID 118677919
tert-butyl N-[(1S)-1-(5-ethynyl-4-oxo-3-phenylquinazolin-2-yl)ethyl]carbamate
CID 152666916
tert-butyl N-[(1S)-1-[3-(1,3-dihydroisoindol-2-yl)-5-fluoro-4-oxoquinazolin-2-yl]propyl]carbamate
CID 141459076
tert-butyl N-[(1R)-1-[5-chloro-4-oxo-3-(1H-pyrazol-4-yl)quinazolin-2-yl]-2-hydroxyethyl]carbamate
CID 154441229
tert-butyl N-[4-(5-fluoro-4-oxo-3-phenylquinazolin-2-yl)butyl]carbamate
CID 137476613
tert-butyl N-[(1S)-1-[5-chloro-3-(3-cyanophenyl)-4-oxoquinazolin-2-yl]butyl]carbamate
CID 154441031

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate (CID 158403850) is tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)c1nc2cccc(NCCCCCC(C)=O)c2c(=O)n1-c1ccccc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate?
The InChIKey is XJXWLFIXCITMMA-QFIPXVFZSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-6-22(32-28(36)37-29(3,4)5)26-31-24-18-13-17-23(30-19-12-8-9-14-20(2)34)25(24)27(35)33(26)21-15-10-7-11-16-21/h7,10-11,13,15-18,22,30H,6,8-9,12,14,19H2,1-5H3,(H,32,36)/t22-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate has a molecular weight of 506.65 g/mol, XLogP of 5.92, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[4-oxo-5-(6-oxoheptylamino)-3-phenylquinazolin-2-yl]propyl]carbamate is sourced from PubChem (CID 158403850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).