N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide

C31H27N3O2 — CID 162396331

IUPACN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
SMILESCC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1
InChIKeyDFVGZQDJMLDBKD-IHOKFDBFSA-N
MW473.58 g/mol
LogP5.72
Rot. Bonds7

About N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide

N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide (PubChem CID 162396331) has the molecular formula C31H27N3O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide.

Molecular Properties

Compound NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
PubChem CID162396331
Molecular FormulaC31H27N3O2
Molecular Weight473.58 g/mol
Exact Mass473.21
IUPAC NameN-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide
SMILESCC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1
InChIKeyDFVGZQDJMLDBKD-IHOKFDBFSA-N
XLogP5.72
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?
The IUPAC name of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide (CID 162396331) is N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide.
What is the SMILES notation for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?
The canonical SMILES for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide is CC#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1.
What is the InChIKey of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?
The InChIKey is DFVGZQDJMLDBKD-IHOKFDBFSA-N. The full InChI is InChI=1S/C31H27N3O2/c1-3-11-29(35)34(28-19-17-26(18-20-28)25-14-8-5-9-15-25)30(27-16-10-21-32-22-27)31(36)33-23(2)24-12-6-4-7-13-24/h4-10,12-23,30H,1-2H3,(H,33,36)/t23-,30?/m0/s1.
What are the key properties of N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide?
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide has a molecular weight of 473.58 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)but-2-ynamide is sourced from PubChem (CID 162396331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).