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

C23H46FN3O5 — CID 142398728

IUPACN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
SMILESCCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C.CO
InChIInChI=1S/C22H42FN3O4.CH4O/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;1-2/h16-18,22H,7-15H2,1-6H3,(H2,24,27);2H,1H3
InChIKeyMPPHHWGGCWOJJI-UHFFFAOYSA-N
MW463.64 g/mol
LogP3.07
Rot. Bonds16

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

N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol (PubChem CID 142398728) has the molecular formula C23H46FN3O5 and a molecular weight of 463.64 g/mol. Its IUPAC name is N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol.

Molecular Properties

Compound NameN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
PubChem CID142398728
Molecular FormulaC23H46FN3O5
Molecular Weight463.64 g/mol
Exact Mass463.34
IUPAC NameN-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol
SMILESCCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C.CO
InChIInChI=1S/C22H42FN3O4.CH4O/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;1-2/h16-18,22H,7-15H2,1-6H3,(H2,24,27);2H,1H3
InChIKeyMPPHHWGGCWOJJI-UHFFFAOYSA-N
XLogP3.07
TPSA113.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.64
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

formic acid;N-(3-methoxy-5-methylheptan-4-yl)-N,3-dimethylbutanamide
CID 144871353
4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoic acid
CID 145301841
(3R,4S,5S)-4-[acetyl(methyl)amino]-3-methoxy-5-methylheptanamide
CID 153499920
(3R,4S,5S)-N-[(5S,6R)-7-amino-5-methoxy-6-methyl-7-oxoheptyl]-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide
CID 135219505
(3R,4S,5S)-4-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 130377255
3-methoxy-5-methyl-4-[methyl-[3-methyl-2-(methylamino)butanoyl]amino]heptanamide
CID 135182285
ethyl (3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]heptanoate
CID 118543734
3-(dimethylamino)-N-(3-methoxy-5-methyl-1-oxoheptan-4-yl)-N,4-dimethylpentanamide
CID 146429271
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 144988697
(5S)-N-(7-amino-7-oxoheptyl)-3-methoxy-4,5-dimethylheptanamide
CID 163255331
(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanamide
CID 138546918
(3R,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanamide
CID 134458776

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;methanol?
The IUPAC name of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol (CID 142398728) is N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol.
What is the SMILES notation for N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol?
The canonical SMILES for N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol is CCC(C)C(C(CC(=O)N(F)CCCCCCC(N)=O)OC)N(C)C(=O)CC(C)C.CO.
What is the InChIKey of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol?
The InChIKey is MPPHHWGGCWOJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42FN3O4.CH4O/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;1-2/h16-18,22H,7-15H2,1-6H3,(H2,24,27);2H,1H3.
What are the key properties of N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol?
N-(7-amino-7-oxoheptyl)-N-fluoro-3-methoxy-5-methyl-4-[methyl(3-methylbutanoyl)amino]heptanamide;methanol has a molecular weight of 463.64 g/mol, XLogP of 3.07, 16 rotatable bonds, 2 hydrogen bond donors, and 5 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;methanol is sourced from PubChem (CID 142398728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).