(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide

C32H60N4O5 — CID 19893680

IUPAC(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NN1CCCC(NC(=O)CCNC(=O)C(O)C(C)(C)CO)C1
InChIInChI=1S/C32H60N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(39)35-36-24-19-20-27(25-36)34-28(38)22-23-33-31(41)30(40)32(2,3)26-37/h11-12,27,30,37,40H,4-10,13-26H2,1-3H3,(H,33,41)(H,34,38)(H,35,39)/b12-11+
InChIKeyALDGVKZZFQYMCG-VAWYXSNFSA-N
MW580.86 g/mol
LogP4.52
Rot. Bonds23

About (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide

(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide (PubChem CID 19893680) has the molecular formula C32H60N4O5 and a molecular weight of 580.86 g/mol. Its IUPAC name is (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide.

Molecular Properties

Compound Name(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
PubChem CID19893680
Molecular FormulaC32H60N4O5
Molecular Weight580.86 g/mol
Exact Mass580.46
IUPAC Name(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
SMILESCCCCCCCC/C=C/CCCCCCCC(=O)NN1CCCC(NC(=O)CCNC(=O)C(O)C(C)(C)CO)C1
InChIInChI=1S/C32H60N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(39)35-36-24-19-20-27(25-36)34-28(38)22-23-33-31(41)30(40)32(2,3)26-37/h11-12,27,30,37,40H,4-10,13-26H2,1-3H3,(H,33,41)(H,34,38)(H,35,39)/b12-11+
InChIKeyALDGVKZZFQYMCG-VAWYXSNFSA-N
XLogP4.52
TPSA131.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.86
LogP ≤ 54.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide with MolForge

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Related Compounds

(Z)-N-[[1-[3-[[(2S)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoyl]pyrrolidin-2-yl]methyl]octadec-9-enamide
CID 67795636
(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
(E)-N-cyclohexyloctadec-9-enamide
CID 10948482
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
CID 67795557
N-cyclopropyl-N'-pentylpentadec-5-enediamide
CID 123554011
(Z)-N-[(4S)-2-oxoazepan-4-yl]octadec-9-enamide
CID 66909977
[(3R)-4-[[3-[2-[[(Z)-hexadec-9-enoyl]amino]ethylamino]-3-oxopropyl]amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl] dihydrogen phosphate
CID 165430625
N-cyclobutylhexadecanamide
CID 67041463
N-cyclobutylicosanamide
CID 10384249
(2R)-2,4-dihydroxy-3,3-dimethyl-N-[3-oxo-3-(propylamino)propyl]butanamide
CID 25171583
N-morpholin-4-yloctadec-9-enamide
CID 91252017

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide?
The IUPAC name of (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide (CID 19893680) is (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide.
What is the SMILES notation for (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide?
The canonical SMILES for (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide is CCCCCCCC/C=C/CCCCCCCC(=O)NN1CCCC(NC(=O)CCNC(=O)C(O)C(C)(C)CO)C1.
What is the InChIKey of (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide?
The InChIKey is ALDGVKZZFQYMCG-VAWYXSNFSA-N. The full InChI is InChI=1S/C32H60N4O5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-29(39)35-36-24-19-20-27(25-36)34-28(38)22-23-33-31(41)30(40)32(2,3)26-37/h11-12,27,30,37,40H,4-10,13-26H2,1-3H3,(H,33,41)(H,34,38)(H,35,39)/b12-11+.
What are the key properties of (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide?
(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide has a molecular weight of 580.86 g/mol, XLogP of 4.52, 23 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide is sourced from PubChem (CID 19893680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).