N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide

C17H28N2O4 — CID 154677980

IUPACN-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide
SMILESCC#CC(=O)CCC(=O)NCC(C)(C)OCCC(C)(C)C(N)=O
InChIInChI=1S/C17H28N2O4/c1-6-7-13(20)8-9-14(21)19-12-17(4,5)23-11-10-16(2,3)15(18)22/h8-12H2,1-5H3,(H2,18,22)(H,19,21)
InChIKeyAXIIGQAUEUYNFO-UHFFFAOYSA-N
MW324.42 g/mol
LogP1.17
Rot. Bonds10

About N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide

N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide (PubChem CID 154677980) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide.

Molecular Properties

Compound NameN-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide
PubChem CID154677980
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC NameN-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide
SMILESCC#CC(=O)CCC(=O)NCC(C)(C)OCCC(C)(C)C(N)=O
InChIInChI=1S/C17H28N2O4/c1-6-7-13(20)8-9-14(21)19-12-17(4,5)23-11-10-16(2,3)15(18)22/h8-12H2,1-5H3,(H2,18,22)(H,19,21)
InChIKeyAXIIGQAUEUYNFO-UHFFFAOYSA-N
XLogP1.17
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,3-dimethyl-4-oxopentoxy)-2-methylpropyl]acetamide
CID 147135875
4-(4-azido-2-methylbutan-2-yl)oxy-2,2-dimethylbutanamide
CID 166871024
N-(3-amino-2,2-dimethyl-3-oxopropyl)-4-oxopentanamide
CID 106277105
N-(2-methoxyethyl)-2,2-dimethyl-4-[2-methyl-1-(pentanoylamino)propan-2-yl]oxybutanamide
CID 156710702
S-[3-[[2-methyl-2-[3-methyl-3-(3-oxobutoxy)butoxy]propyl]amino]-3-oxopropyl] ethanethioate
CID 166977674
3-(3-aminopropanoylamino)-2,2-dimethylpropanamide
CID 103795627
4-[(2-ethoxy-2-methylpropyl)amino]-4-oxobutanoic acid
CID 114940625
N-(2-ethoxy-2-methylpropyl)butanamide
CID 114944319
2-[2-[[2-(3-amino-3-methylbutoxy)-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 176675274
2,2-dimethyl-4-[2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxybutanoic acid
CID 89285371
2-[2-[[2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylpropyl]amino]-2-oxoethoxy]acetic acid
CID 89044576
N-[2-methyl-2-(3-methylbutoxy)propyl]-3-[[3-[[2-methyl-2-(3-methylbutoxy)propyl]amino]-3-oxopropyl]disulfanyl]propanamide
CID 146510269

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide?
The IUPAC name of N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide (CID 154677980) is N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide.
What is the SMILES notation for N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide?
The canonical SMILES for N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide is CC#CC(=O)CCC(=O)NCC(C)(C)OCCC(C)(C)C(N)=O.
What is the InChIKey of N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide?
The InChIKey is AXIIGQAUEUYNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-6-7-13(20)8-9-14(21)19-12-17(4,5)23-11-10-16(2,3)15(18)22/h8-12H2,1-5H3,(H2,18,22)(H,19,21).
What are the key properties of N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide?
N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide has a molecular weight of 324.42 g/mol, XLogP of 1.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3,3-dimethyl-4-oxobutoxy)-2-methylpropyl]-4-oxohept-5-ynamide is sourced from PubChem (CID 154677980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).