[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate

C25H41N3O5 — CID 142952721

IUPAC[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate
SMILESCNC(C)(C)CCOC(C)(C)CC(=O)NC(C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C25H41N3O5/c1-16-12-20(15-32-19(4)29)13-17(2)22(16)28-23(31)18(3)27-21(30)14-25(7,8)33-11-10-24(5,6)26-9/h12-13,18,26H,10-11,14-15H2,1-9H3,(H,27,30)(H,28,31)
InChIKeyZVLNUAXGDCQLQT-UHFFFAOYSA-N
MW463.62 g/mol
LogP3.38
Rot. Bonds12

About [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate

[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate (PubChem CID 142952721) has the molecular formula C25H41N3O5 and a molecular weight of 463.62 g/mol. Its IUPAC name is [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate
PubChem CID142952721
Molecular FormulaC25H41N3O5
Molecular Weight463.62 g/mol
Exact Mass463.30
IUPAC Name[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate
SMILESCNC(C)(C)CCOC(C)(C)CC(=O)NC(C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C25H41N3O5/c1-16-12-20(15-32-19(4)29)13-17(2)22(16)28-23(31)18(3)27-21(30)14-25(7,8)33-11-10-24(5,6)26-9/h12-13,18,26H,10-11,14-15H2,1-9H3,(H,27,30)(H,28,31)
InChIKeyZVLNUAXGDCQLQT-UHFFFAOYSA-N
XLogP3.38
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.62
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate with MolForge

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Related Compounds

[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
CID 59656956
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
CID 59656979
[4-[2-[(2-aminoacetyl)amino]propanoylamino]phenyl]methyl acetate
CID 178169223
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
CID 163384989
CID 163384989
[4-[[(2R)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 154959057
CID 89319261
CID 89319261
[4-[[2-[[3-methyl-2-[[2,2,4,4,6-pentamethyl-6-(3-methylbutoxy)heptanoyl]amino]butanoyl]amino]acetyl]amino]phenyl]methyl acetate;propylurea
CID 167483748
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
CID 89319204
CID 89319204
[4-[[(2S)-2-[[(2S)-2-(ethylamino)-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl acetate
CID 126513673

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate?
The IUPAC name of [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate (CID 142952721) is [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate.
What is the SMILES notation for [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate?
The canonical SMILES for [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate is CNC(C)(C)CCOC(C)(C)CC(=O)NC(C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C.
What is the InChIKey of [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate?
The InChIKey is ZVLNUAXGDCQLQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O5/c1-16-12-20(15-32-19(4)29)13-17(2)22(16)28-23(31)18(3)27-21(30)14-25(7,8)33-11-10-24(5,6)26-9/h12-13,18,26H,10-11,14-15H2,1-9H3,(H,27,30)(H,28,31).
What are the key properties of [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate?
[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate has a molecular weight of 463.62 g/mol, XLogP of 3.38, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate is sourced from PubChem (CID 142952721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).