[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate

C33H32N2O4 — CID 58546053

IUPAC[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate
SMILESCC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(-c3cccnc3)cc2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H32N2O4/c1-22(36)30(35-31(37)25-13-15-28(16-14-25)33(2,3)4)20-23-7-17-29(18-8-23)39-32(38)26-11-9-24(10-12-26)27-6-5-19-34-21-27/h5-19,21,30H,20H2,1-4H3,(H,35,37)/t30-/m0/s1
InChIKeyQWSABTNJEGOAIM-PMERELPUSA-N
MW520.63 g/mol
LogP6.20
Rot. Bonds8

About [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate

[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate (PubChem CID 58546053) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate.

Molecular Properties

Compound Name[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate
PubChem CID58546053
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate
SMILESCC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(-c3cccnc3)cc2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H32N2O4/c1-22(36)30(35-31(37)25-13-15-28(16-14-25)33(2,3)4)20-23-7-17-29(18-8-23)39-32(38)26-11-9-24(10-12-26)27-6-5-19-34-21-27/h5-19,21,30H,20H2,1-4H3,(H,35,37)/t30-/m0/s1
InChIKeyQWSABTNJEGOAIM-PMERELPUSA-N
XLogP6.20
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-ethoxybenzoate
CID 58546052
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(4-cyclohexylbenzoyl)oxyphenyl]propanoic acid
CID 58545798
2-[(4-methoxybenzoyl)amino]-3-[4-(4-methoxybenzoyl)oxyphenyl]propanoic acid
CID 2907634
ethane;methyl 4-[2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate
CID 144758508
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
N-(1-amino-1-oxo-3-phenylpropan-2-yl)-4-pyridin-3-yloxybenzamide
CID 49083866
methyl 4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-methoxy-3-oxopropyl]benzoate;molecular hydrogen
CID 145099125
phenyl 4-tert-butylbenzoate
CID 733785
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoic acid
CID 86582069
[4-[2-[4-(pyridine-3-carbonyloxy)phenyl]propan-2-yl]phenyl] pyridine-3-carboxylate
CID 143295280
(2R)-2-amino-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 131872302
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate?
The IUPAC name of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate (CID 58546053) is [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate.
What is the SMILES notation for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate?
The canonical SMILES for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate is CC(=O)[C@H](Cc1ccc(OC(=O)c2ccc(-c3cccnc3)cc2)cc1)NC(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate?
The InChIKey is QWSABTNJEGOAIM-PMERELPUSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-22(36)30(35-31(37)25-13-15-28(16-14-25)33(2,3)4)20-23-7-17-29(18-8-23)39-32(38)26-11-9-24(10-12-26)27-6-5-19-34-21-27/h5-19,21,30H,20H2,1-4H3,(H,35,37)/t30-/m0/s1.
What are the key properties of [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate?
[4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate has a molecular weight of 520.63 g/mol, XLogP of 6.20, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-oxobutyl]phenyl] 4-pyridin-3-ylbenzoate is sourced from PubChem (CID 58546053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).