[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate

C44H82N2O8 — CID 174197250

IUPAC[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCCCCCC)CN1C(=O)CCC(=O)NCCC(C)OCCOC
InChIInChI=1S/C44H82N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-43(49)53-37-39-35-40(54-44(50)28-26-24-22-20-18-16-14-12-10-8-6-2)36-46(39)42(48)30-29-41(47)45-32-31-38(3)52-34-33-51-4/h38-40H,5-37H2,1-4H3,(H,45,47)/t38?,39-,40+/m0/s1
InChIKeySRMKOFGSFMSJEL-SFHFHHNFSA-N
MW767.15 g/mol
LogP9.78
Rot. Bonds37

About [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate

[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate (PubChem CID 174197250) has the molecular formula C44H82N2O8 and a molecular weight of 767.15 g/mol. Its IUPAC name is [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate
PubChem CID174197250
Molecular FormulaC44H82N2O8
Molecular Weight767.15 g/mol
Exact Mass766.61
IUPAC Name[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCCCCCC)CN1C(=O)CCC(=O)NCCC(C)OCCOC
InChIInChI=1S/C44H82N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-43(49)53-37-39-35-40(54-44(50)28-26-24-22-20-18-16-14-12-10-8-6-2)36-46(39)42(48)30-29-41(47)45-32-31-38(3)52-34-33-51-4/h38-40H,5-37H2,1-4H3,(H,45,47)/t38?,39-,40+/m0/s1
InChIKeySRMKOFGSFMSJEL-SFHFHHNFSA-N
XLogP9.78
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.15
LogP ≤ 59.78
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)-4-[4-[3-(2-methoxyethoxy)propylamino]-4-oxobutanoyl]oxy-1-tetradecanoylpyrrolidin-2-yl]methyl tetradecanoate
CID 174197247
[4-[[4-[3-(4-methoxybutoxy)butylamino]-4-oxobutanoyl]amino]-2-octadecanoyloxycyclopentyl] octadecanoate
CID 174197243
N-[2-[2-[2-[(2S,4R)-2-(hydroxymethyl)-4-propan-2-yloxypyrrolidin-1-yl]-2-oxoethoxy]ethoxy]ethyl]hexadecanamide
CID 89476282
N-[3-(3-hydroxy-3-methylbutoxy)butyl]octadecanamide
CID 145405657
[(2S,4R)-1-hexadecanoyl-4-methoxypyrrolidin-2-yl]methyl hypoiodite
CID 156850282
[(3R,5S)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-1-hexadecanoylpyrrolidin-3-yl] 4-(methylamino)-4-oxobutanoate
CID 169069400
methyl 10-(octadecanoylamino)decanoate
CID 54073329
methyl 5-(octadecanoylamino)pentanoate
CID 155660844
methyl 6-(nonanoylamino)hexanoate
CID 43423430
methyl 4-(tridecanoylamino)butanoate
CID 101398455
N-(3-hydroxy-4-methoxybutyl)octanamide
CID 103877091
N-(3-hydroxy-4-methoxybutyl)dodecanamide
CID 103876970

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate?
The IUPAC name of [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate (CID 174197250) is [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate.
What is the SMILES notation for [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate?
The canonical SMILES for [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@H](OC(=O)CCCCCCCCCCCCC)CN1C(=O)CCC(=O)NCCC(C)OCCOC.
What is the InChIKey of [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate?
The InChIKey is SRMKOFGSFMSJEL-SFHFHHNFSA-N. The full InChI is InChI=1S/C44H82N2O8/c1-5-7-9-11-13-15-17-19-21-23-25-27-43(49)53-37-39-35-40(54-44(50)28-26-24-22-20-18-16-14-12-10-8-6-2)36-46(39)42(48)30-29-41(47)45-32-31-38(3)52-34-33-51-4/h38-40H,5-37H2,1-4H3,(H,45,47)/t38?,39-,40+/m0/s1.
What are the key properties of [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate?
[(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate has a molecular weight of 767.15 g/mol, XLogP of 9.78, 37 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-[4-[3-(2-methoxyethoxy)butylamino]-4-oxobutanoyl]-4-tetradecanoyloxypyrrolidin-2-yl]methyl tetradecanoate is sourced from PubChem (CID 174197250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).