methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate

C24H26N2O6 — CID 86679263

IUPACmethyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1
InChIInChI=1S/C24H26N2O6/c1-25-21(27)20(23(29)30-3)26(2)22(28)18-12-8-16(9-13-18)6-7-17-10-14-19(15-11-17)24(31-4)32-5/h8-15,20,24H,1-5H3,(H,25,27)
InChIKeyMEYMEOWFLPMANY-UHFFFAOYSA-N
MW438.48 g/mol
LogP1.74
Rot. Bonds7

About methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate

methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (PubChem CID 86679263) has the molecular formula C24H26N2O6 and a molecular weight of 438.48 g/mol. Its IUPAC name is methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
PubChem CID86679263
Molecular FormulaC24H26N2O6
Molecular Weight438.48 g/mol
Exact Mass438.18
IUPAC Namemethyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1
InChIInChI=1S/C24H26N2O6/c1-25-21(27)20(23(29)30-3)26(2)22(28)18-12-8-16(9-13-18)6-7-17-10-14-19(15-11-17)24(31-4)32-5/h8-15,20,24H,1-5H3,(H,25,27)
InChIKeyMEYMEOWFLPMANY-UHFFFAOYSA-N
XLogP1.74
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295
methyl 2-[[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]amino]methyl]-3-(methylamino)-3-oxopropanoate
CID 142766683
methyl 2-[(4-iodo-3-methylbenzoyl)-methylamino]-3-(methylamino)-3-oxopropanoate
CID 170986207
N-hydroxy-2-[[4-[2-(6-methoxy-3-pyridinyl)ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413478
N-hydroxy-2-[[4-(3-hydroxyprop-1-ynyl)benzoyl]-methylamino]-N'-methylpropanediamide
CID 130207847
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-4-[4-(3-methoxyprop-1-ynyl)phenyl]-N-methylbenzamide
CID 153036090
4-[2-[4-(2-hydroxyethylamino)phenyl]ethynyl]-N-[4-hydroxy-1-(methylamino)-1,3-dioxobutan-2-yl]-N-methylbenzamide
CID 157314572
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
(2S)-2-[[4-[2-[4-[(1S)-2-methoxy-1-(oxan-2-yloxy)ethyl]phenyl]ethynyl]benzoyl]-methylamino]-N-methyl-N'-(oxan-2-yloxy)propanediamide
CID 137497710
methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 89447936

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (CID 86679263) is methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(OC)OC)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is MEYMEOWFLPMANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O6/c1-25-21(27)20(23(29)30-3)26(2)22(28)18-12-8-16(9-13-18)6-7-17-10-14-19(15-11-17)24(31-4)32-5/h8-15,20,24H,1-5H3,(H,25,27).
What are the key properties of methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 438.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 86679263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).