methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate

C32H29N3O4 — CID 177371538

IUPACmethyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C32H29N3O4/c1-23(24-10-5-3-6-11-24)34-32(38)31(27-14-9-21-33-22-27)35(29(36)19-20-30(37)39-2)28-17-15-26(16-18-28)25-12-7-4-8-13-25/h3-23,31H,1-2H3,(H,34,38)/b20-19+/t23-,31?/m0/s1
InChIKeySHRYBFGXRROFFT-WTHGOZCHSA-N
MW519.60 g/mol
LogP5.43
Rot. Bonds9

About methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate

methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate (PubChem CID 177371538) has the molecular formula C32H29N3O4 and a molecular weight of 519.60 g/mol. Its IUPAC name is methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate
PubChem CID177371538
Molecular FormulaC32H29N3O4
Molecular Weight519.60 g/mol
Exact Mass519.22
IUPAC Namemethyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate
SMILESCOC(=O)/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIInChI=1S/C32H29N3O4/c1-23(24-10-5-3-6-11-24)34-32(38)31(27-14-9-21-33-22-27)35(29(36)19-20-30(37)39-2)28-17-15-26(16-18-28)25-12-7-4-8-13-25/h3-23,31H,1-2H3,(H,34,38)/b20-19+/t23-,31?/m0/s1
InChIKeySHRYBFGXRROFFT-WTHGOZCHSA-N
XLogP5.43
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2,2-dichloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)acetamide
CID 162396354
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
4-methyl-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)pent-2-ynamide
CID 177371547
N-[2-oxo-2-(1-phenylethylamino)-1-pyridin-3-ylethyl]-N-(4-phenylphenyl)furan-2-carboxamide
CID 156893239
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
methyl (E)-3-[[(1R)-1-pyridin-3-ylethyl]amino]prop-2-enoate
CID 103258260
N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-N-(4-piperidin-1-ylphenyl)furan-2-carboxamide
CID 163391787
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(4-tert-butylphenyl)prop-2-enamide
CID 146148668
2-(methylamino)-N-[(1S)-1-pyridin-3-ylethyl]propanamide
CID 81404462

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate?
The IUPAC name of methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate (CID 177371538) is methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate.
What is the SMILES notation for methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate?
The canonical SMILES for methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate is COC(=O)/C=C/C(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1.
What is the InChIKey of methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate?
The InChIKey is SHRYBFGXRROFFT-WTHGOZCHSA-N. The full InChI is InChI=1S/C32H29N3O4/c1-23(24-10-5-3-6-11-24)34-32(38)31(27-14-9-21-33-22-27)35(29(36)19-20-30(37)39-2)28-17-15-26(16-18-28)25-12-7-4-8-13-25/h3-23,31H,1-2H3,(H,34,38)/b20-19+/t23-,31?/m0/s1.
What are the key properties of methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate?
methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate has a molecular weight of 519.60 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-oxo-4-(N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]-1-pyridin-3-ylethyl]-4-phenylanilino)but-2-enoate is sourced from PubChem (CID 177371538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).