N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide

C22H42FN3O4 — CID 142398729

IUPACN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
SMILESCCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C22H42FN3O4/c1-7-17(4)22(25(5)20(28)14-16(2)3)18(30-6)15-21(29)26(23)13-11-9-8-10-12-19(24)27/h16-18,22H,7-15H2,1-6H3,(H2,24,27)
InChIKeyDLNDNQHLJDMARD-UHFFFAOYSA-N
MW431.59 g/mol
LogP3.46
Rot. Bonds16

About N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide

N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide (PubChem CID 142398729) has the molecular formula C22H42FN3O4 and a molecular weight of 431.59 g/mol. Its IUPAC name is N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide.

Molecular Properties

Compound NameN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
PubChem CID142398729
Molecular FormulaC22H42FN3O4
Molecular Weight431.59 g/mol
Exact Mass431.32
IUPAC NameN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
SMILESCCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C
InChIInChI=1S/C22H42FN3O4/c1-7-17(4)22(25(5)20(28)14-16(2)3)18(30-6)15-21(29)26(23)13-11-9-8-10-12-19(24)27/h16-18,22H,7-15H2,1-6H3,(H2,24,27)
InChIKeyDLNDNQHLJDMARD-UHFFFAOYSA-N
XLogP3.46
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.59
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide with MolForge

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Related Compounds

3-[4-fluoro-1-(3-methoxy-4,5-dimethylheptanoyl)pyrrolidin-2-yl]-3-methoxy-N,2-dimethylpropanamide
CID 145135171
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethylbutanamide
CID 59646245
(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-5-methyl-1-[(2R)-2-methylpyrrolidin-1-yl]-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 70803572
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-(5-methoxy-3-methyl-7-oxooctan-4-yl)-N,3-dimethylbutanamide
CID 72346633
2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[3-methoxy-5-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 77925057
(3R,4S,5S)-4-[[(2S)-2-[[2-(dimethylamino)acetyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-N-[(2R)-2-methoxy-4-oxobutyl]-5-methyl-N-propylheptanamide
CID 88914284
(2R,3S)-2-[[(2R)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3S,4R,5R)-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylpentanamide
CID 89127769
N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-amino-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 89590110
(2S)-N-[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-N,3-dimethyl-2-[[(2S)-3-methyl-2-[methyl(propyl)amino]butanoyl]amino]butanamide
CID 117980516
N-[1-[2-(3-amino-1-methoxy-2-methyl-3-oxopropyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,2,4-trimethylpentanamide
CID 123277034
N-[1-[(5-methoxy-3-methyl-7-oxooctan-4-yl)-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 123381931
3-Methoxy-3-[1-[3-methoxy-5-methyl-4-(methylamino)heptanoyl]pyrrolidin-2-yl]-2-methylpropanal
CID 123407830

Frequently Asked Questions

What is the IUPAC name of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The IUPAC name of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide (CID 142398729) is N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide.
What is the SMILES notation for N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The canonical SMILES for N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide is CCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C.
What is the InChIKey of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
The InChIKey is DLNDNQHLJDMARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FN3O4/c1-7-17(4)22(25(5)20(28)14-16(2)3)18(30-6)15-21(29)26(23)13-11-9-8-10-12-19(24)27/h16-18,22H,7-15H2,1-6H3,(H2,24,27).
What are the key properties of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide?
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide has a molecular weight of 431.59 g/mol, XLogP of 3.46, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide is sourced from PubChem (CID 142398729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).