3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane

C20H37N5O4 — CID 142398727

IUPAC3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane
SMILESCC.CC.CCC(=O)C(Cn1cc(CCC(=O)NC(C)C(C)=O)nn1)NC(C)=O
InChIInChI=1S/C16H25N5O4.2C2H6/c1-5-15(24)14(18-12(4)23)9-21-8-13(19-20-21)6-7-16(25)17-10(2)11(3)22;2*1-2/h8,10,14H,5-7,9H2,1-4H3,(H,17,25)(H,18,23);2*1-2H3
InChIKeyUBUGSUFLLQMBMP-UHFFFAOYSA-N
MW411.55 g/mol
LogP1.84
Rot. Bonds10

About 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane

3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane (PubChem CID 142398727) has the molecular formula C20H37N5O4 and a molecular weight of 411.55 g/mol. Its IUPAC name is 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane.

Molecular Properties

Compound Name3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane
PubChem CID142398727
Molecular FormulaC20H37N5O4
Molecular Weight411.55 g/mol
Exact Mass411.28
IUPAC Name3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane
SMILESCC.CC.CCC(=O)C(Cn1cc(CCC(=O)NC(C)C(C)=O)nn1)NC(C)=O
InChIInChI=1S/C16H25N5O4.2C2H6/c1-5-15(24)14(18-12(4)23)9-21-8-13(19-20-21)6-7-16(25)17-10(2)11(3)22;2*1-2/h8,10,14H,5-7,9H2,1-4H3,(H,17,25)(H,18,23);2*1-2H3
InChIKeyUBUGSUFLLQMBMP-UHFFFAOYSA-N
XLogP1.84
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.55
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
CID 142398716
methane;3-(methylamino)-4-[1-[2-(methylamino)-3-oxobutyl]triazol-4-yl]butan-2-one
CID 157381511
3-[1-(3-aminopropyl)triazol-4-yl]-N-methylpropanamide
CID 139444913
4-[1-(3-oxobutyl)triazol-4-yl]butan-2-one
CID 58003253
3-[1-(3-hydroxy-2-methylpropyl)triazol-4-yl]propanoic acid
CID 107460705
3-[4-(4-methyl-3-oxopentyl)triazol-1-yl]-N-propylpropanamide;molecular hydrogen
CID 178007494
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
N-(3-oxobutan-2-yl)propanamide
CID 22943760
3-[4-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
3-[1-(5-methylheptyl)triazol-4-yl]-N-[2-[2-(3-methyl-2-oxopentoxy)ethoxy]ethyl]propanamide
CID 138737710
1-[1-(5-hexyldodecyl)triazol-4-yl]-4-methylheptan-3-one
CID 138737600
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane?
The IUPAC name of 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane (CID 142398727) is 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane.
What is the SMILES notation for 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane?
The canonical SMILES for 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane is CC.CC.CCC(=O)C(Cn1cc(CCC(=O)NC(C)C(C)=O)nn1)NC(C)=O.
What is the InChIKey of 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane?
The InChIKey is UBUGSUFLLQMBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O4.2C2H6/c1-5-15(24)14(18-12(4)23)9-21-8-13(19-20-21)6-7-16(25)17-10(2)11(3)22;2*1-2/h8,10,14H,5-7,9H2,1-4H3,(H,17,25)(H,18,23);2*1-2H3.
What are the key properties of 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane?
3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane has a molecular weight of 411.55 g/mol, XLogP of 1.84, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane is sourced from PubChem (CID 142398727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).