N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide

C48H75N3O6 — CID 102146750

IUPACN-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(OCc2cc(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c2)cc(NC(=O)CC)n1
InChIInChI=1S/C48H75N3O6/c1-12-46(52)50-44-31-41(32-45(49-44)51-47(53)13-2)57-33-40-29-42(54-26-23-37(9)20-14-17-34(3)4)48(56-28-25-39(11)22-16-19-36(7)8)43(30-40)55-27-24-38(10)21-15-18-35(5)6/h17-19,29-32,37-39H,12-16,20-28,33H2,1-11H3,(H2,49,50,51,52,53)/t37-,38-,39-/m1/s1
InChIKeyKNHKDRGBGYEZGZ-CCUSMBMVSA-N
MW790.14 g/mol
LogP12.81
Rot. Bonds28

About N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide

N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide (PubChem CID 102146750) has the molecular formula C48H75N3O6 and a molecular weight of 790.14 g/mol. Its IUPAC name is N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide.

Molecular Properties

Compound NameN-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide
PubChem CID102146750
Molecular FormulaC48H75N3O6
Molecular Weight790.14 g/mol
Exact Mass789.57
IUPAC NameN-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide
SMILESCCC(=O)Nc1cc(OCc2cc(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c2)cc(NC(=O)CC)n1
InChIInChI=1S/C48H75N3O6/c1-12-46(52)50-44-31-41(32-45(49-44)51-47(53)13-2)57-33-40-29-42(54-26-23-37(9)20-14-17-34(3)4)48(56-28-25-39(11)22-16-19-36(7)8)43(30-40)55-27-24-38(10)21-15-18-35(5)6/h17-19,29-32,37-39H,12-16,20-28,33H2,1-11H3,(H2,49,50,51,52,53)/t37-,38-,39-/m1/s1
InChIKeyKNHKDRGBGYEZGZ-CCUSMBMVSA-N
XLogP12.81
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.14
LogP ≤ 512.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide with MolForge

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Related Compounds

N-[6-(propanoylamino)-4-[(3,4,5-tridodecoxyphenyl)methoxy]-2-pyridinyl]propanamide
CID 102146751
[4-(3,7-dimethyloct-6-enoxy)-2,3,6-trimethylphenyl] acetate
CID 57062358
2-(3,7-dimethyloct-6-enoxy)pyrimidine
CID 139618937
N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
[(3R)-3,7-dimethyloct-6-enyl] butanoate
CID 23616651
[4-[(3S)-3,7-dimethyloct-6-enoxy]phenyl]boronic acid
CID 69379924
3,7-dimethyloct-6-enoxymethylbenzene
CID 11299598
N-ethyl-3,7-dimethyloct-6-enamide
CID 91172474
[4-[(4R)-4,8-dimethylnon-7-enyl]-2,6-diethylphenyl] acetate
CID 54312651
[(3R)-3,7-dimethyloct-6-enyl] 4-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-4-oxobutanoate
CID 40558616
N-(3,7-dimethyloct-6-enyl)-4-methoxyaniline
CID 134862029
[2-tert-butyl-4-(3,7-dimethyloct-6-enylsulfanyl)phenyl] propanoate
CID 57181629

Frequently Asked Questions

What is the IUPAC name of N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide?
The IUPAC name of N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide (CID 102146750) is N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide.
What is the SMILES notation for N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide?
The canonical SMILES for N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide is CCC(=O)Nc1cc(OCc2cc(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c(OCC[C@H](C)CCC=C(C)C)c2)cc(NC(=O)CC)n1.
What is the InChIKey of N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide?
The InChIKey is KNHKDRGBGYEZGZ-CCUSMBMVSA-N. The full InChI is InChI=1S/C48H75N3O6/c1-12-46(52)50-44-31-41(32-45(49-44)51-47(53)13-2)57-33-40-29-42(54-26-23-37(9)20-14-17-34(3)4)48(56-28-25-39(11)22-16-19-36(7)8)43(30-40)55-27-24-38(10)21-15-18-35(5)6/h17-19,29-32,37-39H,12-16,20-28,33H2,1-11H3,(H2,49,50,51,52,53)/t37-,38-,39-/m1/s1.
What are the key properties of N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide?
N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide has a molecular weight of 790.14 g/mol, XLogP of 12.81, 28 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(propanoylamino)-4-[[3,4,5-tris[(3R)-3,7-dimethyloct-6-enoxy]phenyl]methoxy]-2-pyridinyl]propanamide is sourced from PubChem (CID 102146750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).