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

C22H21N3O5 — CID 71273065

IUPACmethyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C22H21N3O5/c1-24-20(27)18(22(29)30-3)25(2)21(28)17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(23)26/h6-13,18H,1-3H3,(H2,23,26)(H,24,27)
InChIKeyFYGBZHAMPSMTSJ-UHFFFAOYSA-N
MW407.43 g/mol
LogP0.54
Rot. Bonds5

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

methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (PubChem CID 71273065) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
PubChem CID71273065
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Namemethyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C22H21N3O5/c1-24-20(27)18(22(29)30-3)25(2)21(28)17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(23)26/h6-13,18H,1-3H3,(H2,23,26)(H,24,27)
InChIKeyFYGBZHAMPSMTSJ-UHFFFAOYSA-N
XLogP0.54
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 86679263
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71268295
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
methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 89447936
N-hydroxy-2-[[4-[4-(3-hydroxyprop-1-ynyl)phenyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413245
N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413456

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (CID 71273065) is methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is FYGBZHAMPSMTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-24-20(27)18(22(29)30-3)25(2)21(28)17-12-8-15(9-13-17)5-4-14-6-10-16(11-7-14)19(23)26/h6-13,18H,1-3H3,(H2,23,26)(H,24,27).
What are the key properties of methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 407.43 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 71273065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).