[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate

C32H59N3O6 — CID 67795557

IUPAC[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNNC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C32H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)35-24-19-20-27(35)25-41-29(38)22-23-33-34-31(40)30(39)32(2,3)26-36/h11-12,27,30,33,36,39H,4-10,13-26H2,1-3H3,(H,34,40)/t27-,30?/m0/s1
InChIKeyMYKOUJJDCNAIIZ-CEBUJLNPSA-N
MW581.84 g/mol
LogP4.95
Rot. Bonds24

About [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate

[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate (PubChem CID 67795557) has the molecular formula C32H59N3O6 and a molecular weight of 581.84 g/mol. Its IUPAC name is [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate.

Molecular Properties

Compound Name[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
PubChem CID67795557
Molecular FormulaC32H59N3O6
Molecular Weight581.84 g/mol
Exact Mass581.44
IUPAC Name[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNNC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C32H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)35-24-19-20-27(35)25-41-29(38)22-23-33-34-31(40)30(39)32(2,3)26-36/h11-12,27,30,33,36,39H,4-10,13-26H2,1-3H3,(H,34,40)/t27-,30?/m0/s1
InChIKeyMYKOUJJDCNAIIZ-CEBUJLNPSA-N
XLogP4.95
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.84
LogP ≤ 54.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[(2,4-diacetyloxy-3,3-dimethylbutanoyl)amino]propanoate
CID 67795052
[1-[(4R)-4-hydroxyoctadecanoyl]pyrrolidin-2-yl]methyl octadecanoate
CID 174212754
methyl (2S)-1-[(Z)-docos-13-enoyl]pyrrolidine-2-carboxylate
CID 70363053
1-[2-(2-hydroxypropyl)pyrrolidin-1-yl]nonan-1-one
CID 79547123
(E)-N-[3-[3-[(2,4-dihydroxy-3,3-dimethylbutanoyl)amino]propanoylamino]piperidin-1-yl]octadec-9-enamide
CID 19893680
1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 170241692
methyl 1-octadeca-9,12-dienoylpyrrolidine-2-carboxylate
CID 154068139
(2S)-1-[(Z)-octadec-9-enoyl]pyrrolidine-2-carboxylic acid
CID 52922068
(2S)-1-octadec-9-enoylpyrrolidine-2-carboxylic acid
CID 54443907
ethane;1-[2-(ethoxymethyl)pyrrolidin-1-yl]hexadecan-1-one
CID 156738237
1-[2-(2-bromopropyl)pyrrolidin-1-yl]octan-1-one
CID 112748469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate?
The IUPAC name of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate (CID 67795557) is [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate.
What is the SMILES notation for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate?
The canonical SMILES for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate is CCCCCCCCC=CCCCCCCCC(=O)N1CCC[C@H]1COC(=O)CCNNC(=O)C(O)C(C)(C)CO.
What is the InChIKey of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate?
The InChIKey is MYKOUJJDCNAIIZ-CEBUJLNPSA-N. The full InChI is InChI=1S/C32H59N3O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-28(37)35-24-19-20-27(35)25-41-29(38)22-23-33-34-31(40)30(39)32(2,3)26-36/h11-12,27,30,33,36,39H,4-10,13-26H2,1-3H3,(H,34,40)/t27-,30?/m0/s1.
What are the key properties of [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate?
[(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate has a molecular weight of 581.84 g/mol, XLogP of 4.95, 24 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-octadec-9-enoylpyrrolidin-2-yl]methyl 3-[2-(2,4-dihydroxy-3,3-dimethylbutanoyl)hydrazinyl]propanoate is sourced from PubChem (CID 67795557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).