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

C17H29N5O4 — CID 142398716

IUPAC3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
SMILESCC.CC(=O)N[C@H](Cn1cc(CCC(=O)N[C@@H](C)C(C)=O)nn1)C(C)=O
InChIInChI=1S/C15H23N5O4.C2H6/c1-9(10(2)21)16-15(24)6-5-13-7-20(19-18-13)8-14(11(3)22)17-12(4)23;1-2/h7,9,14H,5-6,8H2,1-4H3,(H,16,24)(H,17,23);1-2H3/t9-,14+;/m0./s1
InChIKeySNYPZXREMNELKL-KIUAEZIZSA-N
MW367.45 g/mol
LogP0.42
Rot. Bonds9

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

3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane (PubChem CID 142398716) has the molecular formula C17H29N5O4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane.

Molecular Properties

Compound Name3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
PubChem CID142398716
Molecular FormulaC17H29N5O4
Molecular Weight367.45 g/mol
Exact Mass367.22
IUPAC Name3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane
SMILESCC.CC(=O)N[C@H](Cn1cc(CCC(=O)N[C@@H](C)C(C)=O)nn1)C(C)=O
InChIInChI=1S/C15H23N5O4.C2H6/c1-9(10(2)21)16-15(24)6-5-13-7-20(19-18-13)8-14(11(3)22)17-12(4)23;1-2/h7,9,14H,5-6,8H2,1-4H3,(H,16,24)(H,17,23);1-2H3/t9-,14+;/m0./s1
InChIKeySNYPZXREMNELKL-KIUAEZIZSA-N
XLogP0.42
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(2-acetamido-3-oxopentyl)triazol-4-yl]-N-(3-oxobutan-2-yl)propanamide;ethane
CID 142398727
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-(3-aminopropyl)triazol-1-yl]-2-methylpropanamide
CID 106221461
3-[1-(2,2-difluoroethyl)triazol-4-yl]propanoic acid
CID 107460735
CID 167610707
CID 167610707
2-[4-(3-aminopropyl)triazol-1-yl]-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 106220994
2,2-dimethyl-3-[1-[(2S)-2-(methylamino)-3-oxobutyl]triazol-4-yl]propanoic acid
CID 163667257
4-methyl-1-[2-[1-(2-methylpropyl)triazol-4-yl]ethylamino]pentan-3-one
CID 169289986
methyl (2S)-2-[[2-[4-(aminomethyl)triazol-1-yl]acetyl]amino]propanoate
CID 115459166

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane?
The IUPAC name of 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane (CID 142398716) is 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane.
What is the SMILES notation for 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane?
The canonical SMILES for 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane is CC.CC(=O)N[C@H](Cn1cc(CCC(=O)N[C@@H](C)C(C)=O)nn1)C(C)=O.
What is the InChIKey of 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane?
The InChIKey is SNYPZXREMNELKL-KIUAEZIZSA-N. The full InChI is InChI=1S/C15H23N5O4.C2H6/c1-9(10(2)21)16-15(24)6-5-13-7-20(19-18-13)8-14(11(3)22)17-12(4)23;1-2/h7,9,14H,5-6,8H2,1-4H3,(H,16,24)(H,17,23);1-2H3/t9-,14+;/m0./s1.
What are the key properties of 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane?
3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane has a molecular weight of 367.45 g/mol, XLogP of 0.42, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2R)-2-acetamido-3-oxobutyl]triazol-4-yl]-N-[(2S)-3-oxobutan-2-yl]propanamide;ethane is sourced from PubChem (CID 142398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).