1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide

C27H31N3O3 — CID 163366146

IUPAC1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide
SMILESCCCCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H](C)c2ccccc2)c1=O
InChIInChI=1S/C27H31N3O3/c1-3-4-15-28-26(32)23-18-30(17-21-11-7-5-8-12-21)19-24(25(23)31)27(33)29-16-20(2)22-13-9-6-10-14-22/h5-14,18-20H,3-4,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-/m0/s1
InChIKeyZEIWUZAQMQUXNV-FQEVSTJZSA-N
MW445.56 g/mol
LogP3.96
Rot. Bonds10

About 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide

1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide (PubChem CID 163366146) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide.

Molecular Properties

Compound Name1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide
PubChem CID163366146
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide
SMILESCCCCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H](C)c2ccccc2)c1=O
InChIInChI=1S/C27H31N3O3/c1-3-4-15-28-26(32)23-18-30(17-21-11-7-5-8-12-21)19-24(25(23)31)27(33)29-16-20(2)22-13-9-6-10-14-22/h5-14,18-20H,3-4,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-/m0/s1
InChIKeyZEIWUZAQMQUXNV-FQEVSTJZSA-N
XLogP3.96
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide?
The IUPAC name of 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide (CID 163366146) is 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide.
What is the SMILES notation for 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide?
The canonical SMILES for 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide is CCCCNC(=O)c1cn(Cc2ccccc2)cc(C(=O)NC[C@H](C)c2ccccc2)c1=O.
What is the InChIKey of 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide?
The InChIKey is ZEIWUZAQMQUXNV-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-4-15-28-26(32)23-18-30(17-21-11-7-5-8-12-21)19-24(25(23)31)27(33)29-16-20(2)22-13-9-6-10-14-22/h5-14,18-20H,3-4,15-17H2,1-2H3,(H,28,32)(H,29,33)/t20-/m0/s1.
What are the key properties of 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide?
1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide has a molecular weight of 445.56 g/mol, XLogP of 3.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-N-butyl-4-oxo-3-N-[(2R)-2-phenylpropyl]pyridine-3,5-dicarboxamide is sourced from PubChem (CID 163366146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).