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

C25H27N3O4 — CID 71268295

IUPACmethyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C25H27N3O4/c1-26-23(29)22(25(31)32-3)28(2)24(30)20-12-10-18(11-13-20)5-4-17-6-8-19(9-7-17)16-27-21-14-15-21/h6-13,21-22,27H,14-16H2,1-3H3,(H,26,29)
InChIKeyYPJKMMPHCLVYNB-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.70
Rot. Bonds7

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

methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (PubChem CID 71268295) has the molecular formula C25H27N3O4 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
PubChem CID71268295
Molecular FormulaC25H27N3O4
Molecular Weight433.51 g/mol
Exact Mass433.20
IUPAC Namemethyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
SMILESCNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1
InChIInChI=1S/C25H27N3O4/c1-26-23(29)22(25(31)32-3)28(2)24(30)20-12-10-18(11-13-20)5-4-17-6-8-19(9-7-17)16-27-21-14-15-21/h6-13,21-22,27H,14-16H2,1-3H3,(H,26,29)
InChIKeyYPJKMMPHCLVYNB-UHFFFAOYSA-N
XLogP1.70
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.70
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'}

Analyze methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate with MolForge

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Related Compounds

methyl 2-[[4-[4-[(cyclopropylamino)methyl]phenyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 89447936
2-[[4-[2-[4-[(cyclopentylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413183
methyl 2-[[4-[2-(4-carbamoylphenyl)ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 71273065
2-[[4-[(E)-4-[4-[(cyclopropylamino)methyl]phenyl]but-3-en-1-ynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 71598732
methyl 2-[[4-[2-[4-(dimethoxymethyl)phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate
CID 86679263
2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413033
4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoic acid
CID 122494547
2-[[4-[2-[4-[(3-cyclobutyloxyazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413088
N-hydroxy-2-[[4-[2-[4-(2-hydroxyethyl)phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 148787720
2-[[4-(2-cyclopropylethynyl)benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
CID 89413640
N-hydroxy-2-[[4-[2-[4-[(3-methoxy-3-methylazetidin-1-yl)methyl]phenyl]ethynyl]benzoyl]-methylamino]-N'-methylpropanediamide
CID 89413456
N-hydroxy-N',2-dimethyl-2-[methyl-[4-[2-[4-[(oxan-4-ylamino)methyl]phenyl]ethynyl]benzoyl]amino]propanediamide
CID 138673247

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The IUPAC name of methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate (CID 71268295) is methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate.
What is the SMILES notation for methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The canonical SMILES for methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is CNC(=O)C(C(=O)OC)N(C)C(=O)c1ccc(C#Cc2ccc(CNC3CC3)cc2)cc1.
What is the InChIKey of methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
The InChIKey is YPJKMMPHCLVYNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4/c1-26-23(29)22(25(31)32-3)28(2)24(30)20-12-10-18(11-13-20)5-4-17-6-8-19(9-7-17)16-27-21-14-15-21/h6-13,21-22,27H,14-16H2,1-3H3,(H,26,29).
What are the key properties of methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate?
methyl 2-[[4-[2-[4-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate has a molecular weight of 433.51 g/mol, XLogP of 1.70, 7 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-[(cyclopropylamino)methyl]phenyl]ethynyl]benzoyl]-methylamino]-3-(methylamino)-3-oxopropanoate is sourced from PubChem (CID 71268295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).