[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate

C37H58N2O8 — CID 54101696

IUPAC[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)cc1
InChIInChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(43)47-32-24-22-31(23-25-32)39-33(42)26-27-38-36(44)35(46-30(3)41)37(4,5)28-45-29(2)40/h13-14,22-25,35H,6-12,15-21,26-28H2,1-5H3,(H,38,44)(H,39,42)
InChIKeyNAXUSMKVDKJOON-UHFFFAOYSA-N
MW658.88 g/mol
LogP7.60
Rot. Bonds25

About [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate

[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate (PubChem CID 54101696) has the molecular formula C37H58N2O8 and a molecular weight of 658.88 g/mol. Its IUPAC name is [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate.

Molecular Properties

Compound Name[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
PubChem CID54101696
Molecular FormulaC37H58N2O8
Molecular Weight658.88 g/mol
Exact Mass658.42
IUPAC Name[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)cc1
InChIInChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(43)47-32-24-22-31(23-25-32)39-33(42)26-27-38-36(44)35(46-30(3)41)37(4,5)28-45-29(2)40/h13-14,22-25,35H,6-12,15-21,26-28H2,1-5H3,(H,38,44)(H,39,42)
InChIKeyNAXUSMKVDKJOON-UHFFFAOYSA-N
XLogP7.60
TPSA137.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds25
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.88
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', '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
(2S)-3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-2-[4-[[(Z)-octadec-9-enoyl]amino]phenyl]propanoic acid
CID 67916220
3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]-6-(octadec-9-enoylamino)hexanoic acid
CID 54403873
[1-[(Z)-octadec-9-enoyl]piperidin-4-yl] 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67794522
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
(Z)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 67795725
N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl]octadec-9-enamide
CID 54370110
2-amino-3-[4-[(Z)-octadec-9-enoyl]oxyphenyl]propanoic acid
CID 174987369
[(3R)-3-acetyloxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butyl] acetate
CID 156904721
(Z)-N-phenyloctadec-9-enamide
CID 5354590
N-phenyldocos-13-enamide
CID 54224492
3-[[2-(2-acetyloxybenzoyl)oxy-4-icosa-5,8,11,14,17-pentaenoyloxy-3,3-dimethylbutanoyl]amino]propanoic acid
CID 123436622

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate?
The IUPAC name of [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate (CID 54101696) is [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate.
What is the SMILES notation for [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate?
The canonical SMILES for [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)Oc1ccc(NC(=O)CCNC(=O)C(OC(C)=O)C(C)(C)COC(C)=O)cc1.
What is the InChIKey of [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate?
The InChIKey is NAXUSMKVDKJOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(43)47-32-24-22-31(23-25-32)39-33(42)26-27-38-36(44)35(46-30(3)41)37(4,5)28-45-29(2)40/h13-14,22-25,35H,6-12,15-21,26-28H2,1-5H3,(H,38,44)(H,39,42).
What are the key properties of [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate?
[4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate has a molecular weight of 658.88 g/mol, XLogP of 7.60, 25 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoylamino]phenyl] octadec-9-enoate is sourced from PubChem (CID 54101696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).