methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate

C24H22N2O5 — CID 142766686

IUPACmethyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(CNC(=O)c1ccc(C#C/C=C/c2ccc(C=O)cc2)cc1)C(=O)OC
InChIInChI=1S/C24H22N2O5/c1-25-23(29)21(24(30)31-2)15-26-22(28)20-13-11-18(12-14-20)6-4-3-5-17-7-9-19(16-27)10-8-17/h3,5,7-14,16,21H,15H2,1-2H3,(H,25,29)(H,26,28)/b5-3+
InChIKeyXTDVJGIENWOHPQ-HWKANZROSA-N
MW418.45 g/mol
LogP1.83
Rot. Bonds7

About methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate

methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate (PubChem CID 142766686) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
PubChem CID142766686
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Namemethyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(CNC(=O)c1ccc(C#C/C=C/c2ccc(C=O)cc2)cc1)C(=O)OC
InChIInChI=1S/C24H22N2O5/c1-25-23(29)21(24(30)31-2)15-26-22(28)20-13-11-18(12-14-20)6-4-3-5-17-7-9-19(16-27)10-8-17/h3,5,7-14,16,21H,15H2,1-2H3,(H,25,29)(H,26,28)/b5-3+
InChIKeyXTDVJGIENWOHPQ-HWKANZROSA-N
XLogP1.83
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate with MolForge

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Related Compounds

methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766683
methyl (2S)-3-[(2-bromoacetyl)amino]-2-[[4-[(E)-4-[4-(hydroxymethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417054
methyl (2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[4-[(E)-4-phenylbut-3-en-1-ynyl]benzoyl]amino]propanoate
CID 87466886
methyl (2S)-3-(methylamino)-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59416986
ethyl 4-[(E)-4-[4-(methoxymethyl)phenyl]but-3-en-1-ynyl]benzoate
CID 140780675
methyl (2S,3R)-2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]amino]-3-hydroxybutanoate
CID 59417429
N-[(2S,3R)-3-amino-1-(hydroxyamino)-1-oxobutan-2-yl]-4-[(E)-4-(4-chlorophenyl)but-1-en-3-ynyl]benzamide
CID 59417356
4-[4-(4-formylphenyl)buta-1,3-diynyl]-N-[(3R)-1-(methoxyamino)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]benzamide
CID 59697262
methyl (2S)-3-[[2-(dimethylamino)acetyl]amino]-2-[[4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-3-en-1-ynyl]benzoyl]amino]propanoate
CID 59417153
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 71598732
4-formyl-N-[[(4-formylbenzoyl)amino]methyl]benzamide
CID 88940421
methyl 4-[(E)-4-[4-(morpholin-4-ylmethyl)phenyl]but-1-en-3-ynyl]benzoate
CID 59416999

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate (CID 142766686) is methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(CNC(=O)c1ccc(C#C/C=C/c2ccc(C=O)cc2)cc1)C(=O)OC.
What is the InChIKey of methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
The InChIKey is XTDVJGIENWOHPQ-HWKANZROSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-25-23(29)21(24(30)31-2)15-26-22(28)20-13-11-18(12-14-20)6-4-3-5-17-7-9-19(16-27)10-8-17/h3,5,7-14,16,21H,15H2,1-2H3,(H,25,29)(H,26,28)/b5-3+.
What are the key properties of methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate has a molecular weight of 418.45 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[4-[(E)-4-(4-formylphenyl)but-3-en-1-ynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 142766686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).