ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate

C25H30N4O6 — CID 78412240

IUPACethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
SMILESCCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)
InChIKeyRPECBPLEENPLHX-UHFFFAOYSA-N
MW482.54 g/mol
LogP1.46
Rot. Bonds12

About ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate

ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate (PubChem CID 78412240) has the molecular formula C25H30N4O6 and a molecular weight of 482.54 g/mol. Its IUPAC name is ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
PubChem CID78412240
Molecular FormulaC25H30N4O6
Molecular Weight482.54 g/mol
Exact Mass482.22
IUPAC Nameethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate
SMILESCCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)n1cccc(NC(C)=O)c1=O
InChIInChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33)
InChIKeyRPECBPLEENPLHX-UHFFFAOYSA-N
XLogP1.46
TPSA149.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate with MolForge

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Related Compounds

ethyl (E,4S)-7-amino-7-oxo-4-[[(2R)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate;ethyl (E,4S)-7-amino-7-oxo-4-[[(2S)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]-3-phenylpropanoyl]amino]hept-2-enoate
CID 15954621
ethyl (E,4S)-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-(methylamino)-7-oxohept-2-enoate
CID 59038120
[[(E,4S)-7-ethoxy-4-[[(2S)-3-(4-fluorophenyl)-2-[2-oxo-3-[(2,2,2-trifluoroacetyl)amino]-1-pyridinyl]propanoyl]amino]-7-oxohept-5-enoyl]amino]thallium
CID 153014986
N-[1-[(2S)-1-[[(E,4S)-7-amino-7-oxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-oxo-3-pyridinyl]cyclopentanecarboxamide
CID 59038159
ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 10887400
ethyl (E,4S)-7-amino-4-[[(2S)-2-[(5-methyl-1H-pyrrole-2-carbonyl)amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 59086113
ethyl (E,4S)-4-[[(2S)-3-cyclohexyl-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
CID 11007272
ethyl (E)-7-amino-7-oxo-4-[[2-(2-phenylethyl)benzoyl]amino]hept-2-enoate
CID 20595667
ethyl (E)-7-amino-4-[[2-[[3,3-dimethyl-2-(thiophene-2-carbonylamino)butanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 22977000
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282
ethyl 4-[[3-(4-fluorophenyl)-2-[3-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2-oxo-1-pyridinyl]propanoyl]amino]-5-(2-oxopyrrolidin-3-yl)pent-2-enoate
CID 78412248
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The IUPAC name of ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate (CID 78412240) is ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate.
What is the SMILES notation for ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The canonical SMILES for ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate is CCOC(=O)C=CC(CCC(N)=O)NC(=O)C(Cc1ccccc1)n1cccc(NC(C)=O)c1=O.
What is the InChIKey of ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
The InChIKey is RPECBPLEENPLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O6/c1-3-35-23(32)14-12-19(11-13-22(26)31)28-24(33)21(16-18-8-5-4-6-9-18)29-15-7-10-20(25(29)34)27-17(2)30/h4-10,12,14-15,19,21H,3,11,13,16H2,1-2H3,(H2,26,31)(H,27,30)(H,28,33).
What are the key properties of ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate?
ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate has a molecular weight of 482.54 g/mol, XLogP of 1.46, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-acetamido-2-oxo-1-pyridinyl)-3-phenylpropanoyl]amino]-7-amino-7-oxohept-2-enoate is sourced from PubChem (CID 78412240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).