N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane

C16H32N4O3 — CID 176533097

IUPACN-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
SMILESCC.CNC(C(=O)NC(CCCNC(N)=C=O)C(C)=O)C(C)C
InChIInChI=1S/C14H26N4O3.C2H6/c1-9(2)13(16-4)14(21)18-11(10(3)20)6-5-7-17-12(15)8-19;1-2/h9,11,13,16-17H,5-7,15H2,1-4H3,(H,18,21);1-2H3
InChIKeyYSRPMIPWXQRCOY-UHFFFAOYSA-N
MW328.46 g/mol
LogP0.33
Rot. Bonds10

About N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane

N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane (PubChem CID 176533097) has the molecular formula C16H32N4O3 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane.

Molecular Properties

Compound NameN-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
PubChem CID176533097
Molecular FormulaC16H32N4O3
Molecular Weight328.46 g/mol
Exact Mass328.25
IUPAC NameN-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane
SMILESCC.CNC(C(=O)NC(CCCNC(N)=C=O)C(C)=O)C(C)C
InChIInChI=1S/C14H26N4O3.C2H6/c1-9(2)13(16-4)14(21)18-11(10(3)20)6-5-7-17-12(15)8-19;1-2/h9,11,13,16-17H,5-7,15H2,1-4H3,(H,18,21);1-2H3
InChIKeyYSRPMIPWXQRCOY-UHFFFAOYSA-N
XLogP0.33
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Related Compounds

ethane;3-methyl-2-(methylamino)-N-[6-[[1-(methylamino)-2-oxoethenyl]amino]-2-oxohexan-3-yl]butanamide
CID 176536801
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide;ethane
CID 178057919
(2S)-2-[[(2S)-2,3-bis(methylamino)propanoyl]amino]-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methylbutanamide
CID 155400419
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803
(2S)-N-[(3S)-6-(carbamoylamino)-1-methylsulfanyl-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide
CID 166767033
(2S)-N-[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]-3-methyl-2-(4-oxopentanoylamino)butanamide
CID 156544596
N-[(2S)-1-[[(3S)-6-(carbamoylamino)-2-oxohexan-3-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2-ethylbutanoylamino)hexanamide
CID 129102432
2-[[5-(carbamoylamino)-2-[[3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]ethyl 2,2-dimethylpropanoate;2-methylpropane
CID 142543353
(2S)-N-[(2S)-5-(carbamoylamino)-1-oxopentan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 126596000
5-[(1-amino-2-oxoethenyl)amino]-2-formamidopentanamide
CID 176519537
(2S)-2-[[(2S)-3-amino-2-(methylamino)propanoyl]amino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 170206345
(2S)-2-[bis(sulfanyl)methylamino]-N-[(4S)-1-(carbamoylamino)-6-methyl-5-oxoheptan-4-yl]-3-methylbutanamide
CID 155014082

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The IUPAC name of N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane (CID 176533097) is N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane.
What is the SMILES notation for N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The canonical SMILES for N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane is CC.CNC(C(=O)NC(CCCNC(N)=C=O)C(C)=O)C(C)C.
What is the InChIKey of N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane?
The InChIKey is YSRPMIPWXQRCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N4O3.C2H6/c1-9(2)13(16-4)14(21)18-11(10(3)20)6-5-7-17-12(15)8-19;1-2/h9,11,13,16-17H,5-7,15H2,1-4H3,(H,18,21);1-2H3.
What are the key properties of N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane?
N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane has a molecular weight of 328.46 g/mol, XLogP of 0.33, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1-amino-2-oxoethenyl)amino]-2-oxohexan-3-yl]-3-methyl-2-(methylamino)butanamide;ethane is sourced from PubChem (CID 176533097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).