N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide

C17H33N3O3 — CID 177135798

IUPACN-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
SMILESCC(C)C(=O)NCCCC(=O)NCCCCC(N)C(=O)C(C)C
InChIInChI=1S/C17H33N3O3/c1-12(2)16(22)14(18)8-5-6-10-19-15(21)9-7-11-20-17(23)13(3)4/h12-14H,5-11,18H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyHMMJMDUEARUWOS-UHFFFAOYSA-N
MW327.47 g/mol
LogP1.38
Rot. Bonds12

About N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide

N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide (PubChem CID 177135798) has the molecular formula C17H33N3O3 and a molecular weight of 327.47 g/mol. Its IUPAC name is N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide.

Molecular Properties

Compound NameN-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
PubChem CID177135798
Molecular FormulaC17H33N3O3
Molecular Weight327.47 g/mol
Exact Mass327.25
IUPAC NameN-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
SMILESCC(C)C(=O)NCCCC(=O)NCCCCC(N)C(=O)C(C)C
InChIInChI=1S/C17H33N3O3/c1-12(2)16(22)14(18)8-5-6-10-19-15(21)9-7-11-20-17(23)13(3)4/h12-14H,5-11,18H2,1-4H3,(H,19,21)(H,20,23)
InChIKeyHMMJMDUEARUWOS-UHFFFAOYSA-N
XLogP1.38
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(5-amino-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide
CID 177135756
N-[(5S)-5-amino-6-oxohexyl]-2-methylpropanamide
CID 138751316
4-(methylamino)-N-[2-(2-methylpropanoylamino)ethyl]butanamide;hydrochloride
CID 119687959
5-amino-N-(5-hydroxypentyl)hexanamide
CID 107317733
(2S)-2-amino-6-(tetradecanoylamino)hexanoic acid
CID 6454263
2-amino-6-[6-(hexadecanoylamino)hexanoylamino]hexanoic acid
CID 174208894
N-[(5S)-5-amino-15-(3-aminopropylamino)-6-oxopentadecyl]-2-methylpropanamide
CID 58260355
6-amino-N-[2-(2-methylpropanoylamino)ethyl]hexanamide
CID 61247753
4-amino-N-(5-amino-6-oxohexyl)-5-oxopentanamide
CID 138742930
5-amino-N-(3-aminopropyl)hexanamide
CID 82851276
7-amino-N-[2-(2-methylpropanoylamino)ethyl]heptanamide
CID 61249058
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078

Frequently Asked Questions

What is the IUPAC name of N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The IUPAC name of N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide (CID 177135798) is N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide.
What is the SMILES notation for N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The canonical SMILES for N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide is CC(C)C(=O)NCCCC(=O)NCCCCC(N)C(=O)C(C)C.
What is the InChIKey of N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
The InChIKey is HMMJMDUEARUWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3O3/c1-12(2)16(22)14(18)8-5-6-10-19-15(21)9-7-11-20-17(23)13(3)4/h12-14H,5-11,18H2,1-4H3,(H,19,21)(H,20,23).
What are the key properties of N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide?
N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide has a molecular weight of 327.47 g/mol, XLogP of 1.38, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-amino-7-methyl-6-oxooctyl)-4-(2-methylpropanoylamino)butanamide is sourced from PubChem (CID 177135798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).