[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate

C36H66N2O5 — CID 176935672

IUPAC[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
SMILESC=C(C)CCOC(C)(C)CCNC(=O)CCC(=O)O[C@@H]1CCN(C(=O)CCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C36H66N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)38-28-24-32(30-38)43-35(41)23-22-33(39)37-27-26-36(4,5)42-29-25-31(2)3/h32H,2,6-30H2,1,3-5H3,(H,37,39)/t32-/m1/s1
InChIKeyHJYHHYDDMOKDKB-JGCGQSQUSA-N
MW606.93 g/mol
LogP8.44
Rot. Bonds27

About [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate

[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate (PubChem CID 176935672) has the molecular formula C36H66N2O5 and a molecular weight of 606.93 g/mol. Its IUPAC name is [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Name[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
PubChem CID176935672
Molecular FormulaC36H66N2O5
Molecular Weight606.93 g/mol
Exact Mass606.50
IUPAC Name[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate
SMILESC=C(C)CCOC(C)(C)CCNC(=O)CCC(=O)O[C@@H]1CCN(C(=O)CCCCCCCCCCCCCCCCC)C1
InChIInChI=1S/C36H66N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)38-28-24-32(30-38)43-35(41)23-22-33(39)37-27-26-36(4,5)42-29-25-31(2)3/h32H,2,6-30H2,1,3-5H3,(H,37,39)/t32-/m1/s1
InChIKeyHJYHHYDDMOKDKB-JGCGQSQUSA-N
XLogP8.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 58.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
CID 156737466
[(3S)-1-(6-aminohexanoyl)pyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350290
5-[(4R)-4-formamidothiolan-2-yl]-N-[3-methyl-3-(3-methylbut-3-enoxy)butyl]pentanamide
CID 129027493
1,4-di(hexadecanoyl)-N-[2-[2-(3-oxobutoxy)ethoxy]ethyl]-1,4-diazepane-6-carboxamide
CID 170630613
1-[(4R)-4-methyl-3-prop-1-en-2-ylpiperidin-1-yl]heptan-1-one
CID 167263196
[4-[[4-[[4-(3-methoxy-3-methylbutoxy)-4-methylpentyl]amino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclohexyl] octadecanoate
CID 178033504
(1-benzoylpyrrolidin-3-yl) octanoate
CID 54214198
cyclooct-4-yn-1-yl 4-[3-[4-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]-2-methylbutan-2-yl]oxypropylamino]-4-oxobutanoate
CID 123141812
N-[3-[3-(ethylamino)-3-oxopropoxy]-3-methylbutyl]butanamide
CID 146942531
N-[3-(3-methoxy-3-methylbutoxy)-3-methylbutyl]-N',N'-bis(2-octadecoxyethyl)butanediamide
CID 176935640
[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
CID 174197247

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate?
The IUPAC name of [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate (CID 176935672) is [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate.
What is the SMILES notation for [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate?
The canonical SMILES for [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate is C=C(C)CCOC(C)(C)CCNC(=O)CCC(=O)O[C@@H]1CCN(C(=O)CCCCCCCCCCCCCCCCC)C1.
What is the InChIKey of [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate?
The InChIKey is HJYHHYDDMOKDKB-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H66N2O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-34(40)38-28-24-32(30-38)43-35(41)23-22-33(39)37-27-26-36(4,5)42-29-25-31(2)3/h32H,2,6-30H2,1,3-5H3,(H,37,39)/t32-/m1/s1.
What are the key properties of [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate?
[(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate has a molecular weight of 606.93 g/mol, XLogP of 8.44, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-octadecanoylpyrrolidin-3-yl] 4-[[3-methyl-3-(3-methylbut-3-enoxy)butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 176935672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).