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

C33H31N3O2 — CID 177371547

IUPAC4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide
SMILESCC(C)C#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C33H31N3O2/c1-24(2)16-21-31(37)36(30-19-17-28(18-20-30)27-13-8-5-9-14-27)32(29-15-10-22-34-23-29)33(38)35-25(3)26-11-6-4-7-12-26/h4-15,17-20,22-25,32H,1-3H3,(H,35,38)/t25-,32?/m0/s1
InChIKeyGYXQTUSNDOTSJX-HKIGIVDHSA-N
MW501.63 g/mol
LogP6.36
Rot. Bonds7

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

4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide (PubChem CID 177371547) has the molecular formula C33H31N3O2 and a molecular weight of 501.63 g/mol. Its IUPAC name is 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide.

Molecular Properties

Compound Name4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide
PubChem CID177371547
Molecular FormulaC33H31N3O2
Molecular Weight501.63 g/mol
Exact Mass501.24
IUPAC Name4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide
SMILESCC(C)C#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C33H31N3O2/c1-24(2)16-21-31(37)36(30-19-17-28(18-20-30)27-13-8-5-9-14-27)32(29-15-10-22-34-23-29)33(38)35-25(3)26-11-6-4-7-12-26/h4-15,17-20,22-25,32H,1-3H3,(H,35,38)/t25-,32?/m0/s1
InChIKeyGYXQTUSNDOTSJX-HKIGIVDHSA-N
XLogP6.36
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-[2-oxo-2-(1-phenylethylamino)-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 172875287
2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)propanamide
CID 162396351
2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396354
N-[2-oxo-2-(1-phenylethylamino)-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 156893239
methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate
CID 177371538
2-(N-(2-azidoacetyl)-4-phenylanilino)-N-[(1S)-1-phenylethyl]-2-pyridin-3-ylacetamide
CID 162396327
(2R)-2-(N-(2,2-dichloroacetyl)-4-phenylanilino)-N-[(2S)-4-phenylbutan-2-yl]-2-pyridin-3-ylacetamide
CID 162396347
2-[[(2R)-2-[N-(furan-2-carbonyl)-4-phenylanilino]-2-pyridin-3-ylacetyl]amino]-2-phenylacetic acid
CID 171502910
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
CID 163391787
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-pyridin-3-ylphenyl)furan-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 53308715
(2R,4R)-1-cyano-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-methyl-N-(4-phenylphenyl)pyrrolidine-2-carboxamide
CID 167604512

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide?
The IUPAC name of 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide (CID 177371547) is 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide.
What is the SMILES notation for 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide?
The canonical SMILES for 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide is CC(C)C#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1.
What is the InChIKey of 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide?
The InChIKey is GYXQTUSNDOTSJX-HKIGIVDHSA-N. The full InChI is InChI=1S/C33H31N3O2/c1-24(2)16-21-31(37)36(30-19-17-28(18-20-30)27-13-8-5-9-14-27)32(29-15-10-22-34-23-29)33(38)35-25(3)26-11-6-4-7-12-26/h4-15,17-20,22-25,32H,1-3H3,(H,35,38)/t25-,32?/m0/s1.
What are the key properties of 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide?
4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide has a molecular weight of 501.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide is sourced from PubChem (CID 177371547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).