[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate

C43H80N2O8 — CID 174197247

IUPAC[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCC(=O)NCCCOCCOC)CN1C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H80N2O8/c1-4-6-8-10-12-14-16-18-20-22-24-27-41(47)45-36-39(53-43(49)30-29-40(46)44-31-26-32-51-34-33-50-3)35-38(45)37-52-42(48)28-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,44,46)/t38-,39+/m0/s1
InChIKeyPECDHANUNAZRJT-ZESVVUHVSA-N
MW753.12 g/mol
LogP9.39
Rot. Bonds37

About [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate

[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate (PubChem CID 174197247) has the molecular formula C43H80N2O8 and a molecular weight of 753.12 g/mol. Its IUPAC name is [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
PubChem CID174197247
Molecular FormulaC43H80N2O8
Molecular Weight753.12 g/mol
Exact Mass752.59
IUPAC Name[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCC(=O)NCCCOCCOC)CN1C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C43H80N2O8/c1-4-6-8-10-12-14-16-18-20-22-24-27-41(47)45-36-39(53-43(49)30-29-40(46)44-31-26-32-51-34-33-50-3)35-38(45)37-52-42(48)28-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,44,46)/t38-,39+/m0/s1
InChIKeyPECDHANUNAZRJT-ZESVVUHVSA-N
XLogP9.39
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.12
LogP ≤ 59.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate
CID 174197250
N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
[(3R,5S)-1-[12-[[1,3-bis[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]-2-[[3-[3-[5-[3-amino-4,5-dimethoxy-6-(methoxymethyl)oxan-2-yl]oxypentanoylamino]propylamino]-3-oxopropoxy]methyl]propan-2-yl]amino]-12-oxododecanoyl]-5-(methoxymethyl)pyrrolidin-3-yl] 4-oxopentanoate
CID 118232184
methyl 4-(hexylamino)-4-oxobutanoate
CID 108797523
2-(2-methoxyethoxy)ethyl dodecanoate
CID 10990309
ethyl 10-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]decanoate
CID 118671454
N-[6-[(2S)-4-hydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]-6-oxohexyl]pentadecanamide
CID 66701890
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
CID 156850282
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
methyl 5-(octadecanoylamino)pentanoate
CID 155660844

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate?
The IUPAC name of [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate (CID 174197247) is [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate?
The canonical SMILES for [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCC(=O)NCCCOCCOC)CN1C(=O)CCCCCCCCCCCCC.
What is the InChIKey of [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate?
The InChIKey is PECDHANUNAZRJT-ZESVVUHVSA-N. The full InChI is InChI=1S/C43H80N2O8/c1-4-6-8-10-12-14-16-18-20-22-24-27-41(47)45-36-39(53-43(49)30-29-40(46)44-31-26-32-51-34-33-50-3)35-38(45)37-52-42(48)28-25-23-21-19-17-15-13-11-9-7-5-2/h38-39H,4-37H2,1-3H3,(H,44,46)/t38-,39+/m0/s1.
What are the key properties of [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate?
[(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate has a molecular weight of 753.12 g/mol, XLogP of 9.39, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate is sourced from PubChem (CID 174197247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).