3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid

C34H60N2O8 — CID 54403873

IUPAC3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(CC(=O)O)NC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C34H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(39)35-24-21-22-29(25-31(40)41)36-33(42)32(44-28(3)38)34(4,5)26-43-27(2)37/h13-14,29,32H,6-12,15-26H2,1-5H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyVPHQJVGWWVOBKZ-UHFFFAOYSA-N
MW624.86 g/mol
LogP6.40
Rot. Bonds27

About 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid

3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid (PubChem CID 54403873) has the molecular formula C34H60N2O8 and a molecular weight of 624.86 g/mol. Its IUPAC name is 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid.

Molecular Properties

Compound Name3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
PubChem CID54403873
Molecular FormulaC34H60N2O8
Molecular Weight624.86 g/mol
Exact Mass624.43
IUPAC Name3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)NCCCC(CC(=O)O)NC(=O)C(OC(C)=O)C(C)(C)COC(C)=O
InChIInChI=1S/C34H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(39)35-24-21-22-29(25-31(40)41)36-33(42)32(44-28(3)38)34(4,5)26-43-27(2)37/h13-14,29,32H,6-12,15-26H2,1-5H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyVPHQJVGWWVOBKZ-UHFFFAOYSA-N
XLogP6.40
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 56.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-acetyloxy-2,2-dimethyl-4-[[3-[3-[[(Z)-octadec-9-enoyl]amino]anilino]-3-oxopropyl]amino]-4-oxobutyl] acetate
CID 67795143
[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
CID 54101696
[3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(propylamino)propyl]amino]butyl] acetate
CID 130382457
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67794522
2-[[[4-(2,2-dimethylpropanoyloxy)-2-hydroxy-3,3-dimethylbutanoyl]amino]methyl]-5-(octadec-9-enoylamino)pentanoic acid
CID 173345461
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
(E)-N-pentadecyloctadec-9-enamide
CID 166963229
(Z)-N-[3-[[(Z)-octadec-9-enoyl]amino]propyl]octadec-9-enamide
CID 87571008
(Z)-N-butyloctadec-9-enamide
CID 6436496
N-tetradecyloctadec-9-enamide
CID 90860718
(E)-N-[6-[[(E)-octadec-9-enoyl]amino]hexyl]octadec-9-enamide
CID 6296113

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid?
The IUPAC name of 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid (CID 54403873) is 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid.
What is the SMILES notation for 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid?
The canonical SMILES for 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid is CCCCCCCCC=CCCCCCCCC(=O)NCCCC(CC(=O)O)NC(=O)C(OC(C)=O)C(C)(C)COC(C)=O.
What is the InChIKey of 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid?
The InChIKey is VPHQJVGWWVOBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-30(39)35-24-21-22-29(25-31(40)41)36-33(42)32(44-28(3)38)34(4,5)26-43-27(2)37/h13-14,29,32H,6-12,15-26H2,1-5H3,(H,35,39)(H,36,42)(H,40,41).
What are the key properties of 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid?
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid has a molecular weight of 624.86 g/mol, XLogP of 6.40, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid is sourced from PubChem (CID 54403873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).