[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate

C29H54N2O5 — CID 156737466

IUPAC[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(=O)NCCCCCC(=O)N1CC[C@H](OC)C1
InChIInChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(34)36-25-27(32)30-22-18-15-16-19-28(33)31-23-21-26(24-31)35-2/h26H,3-25H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyILWMWTXLJOTLIO-SANMLTNESA-N
MW510.76 g/mol
LogP5.93
Rot. Bonds23

About [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate

[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate (PubChem CID 156737466) has the molecular formula C29H54N2O5 and a molecular weight of 510.76 g/mol. Its IUPAC name is [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate.

Molecular Properties

Compound Name[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
PubChem CID156737466
Molecular FormulaC29H54N2O5
Molecular Weight510.76 g/mol
Exact Mass510.40
IUPAC Name[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(=O)NCCCCCC(=O)N1CC[C@H](OC)C1
InChIInChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(34)36-25-27(32)30-22-18-15-16-19-28(33)31-23-21-26(24-31)35-2/h26H,3-25H2,1-2H3,(H,30,32)/t26-/m0/s1
InChIKeyILWMWTXLJOTLIO-SANMLTNESA-N
XLogP5.93
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-amino-1-(3-methoxypyrrolidin-1-yl)hexan-1-one
CID 103532834
5-hydroxy-1-(3-methoxypyrrolidin-1-yl)pentan-1-one
CID 19039692
1-(3-methoxypyrrolidin-1-yl)pentane-1,4-dione
CID 103533267
1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 110725259
methyl octadecanoate;(1-octadecanoylpyrrolidin-3-yl) 4-[[3-(2-methoxy-2-methylpropoxy)-3-methylbutyl]amino]-4-oxobutanoate
CID 170968627
ethyl (3S)-1-nonanoylpiperidine-3-carboxylate
CID 81338255
methyl 1-heptanoylpiperidine-4-carboxylate
CID 43423316
1-(3-aminopyrrolidin-1-yl)dodecan-1-one
CID 65428474
N-[2-[[2-[[2-[2-[2-[2-[butyl(ethoxy)phosphanyl]oxyethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]-6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexanamide;ethane
CID 156850296
ethyl 1-hexanoylpiperidine-3-carboxylate
CID 43409441
methyl 1-octadecanoylpiperidine-3-carboxylate
CID 108731341
ethyl 1-[N-(7-ethoxy-7-oxoheptyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157486

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate?
The IUPAC name of [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate (CID 156737466) is [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate.
What is the SMILES notation for [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate?
The canonical SMILES for [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCC(=O)NCCCCCC(=O)N1CC[C@H](OC)C1.
What is the InChIKey of [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate?
The InChIKey is ILWMWTXLJOTLIO-SANMLTNESA-N. The full InChI is InChI=1S/C29H54N2O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-29(34)36-25-27(32)30-22-18-15-16-19-28(33)31-23-21-26(24-31)35-2/h26H,3-25H2,1-2H3,(H,30,32)/t26-/m0/s1.
What are the key properties of [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate?
[2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate has a molecular weight of 510.76 g/mol, XLogP of 5.93, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-6-oxohexyl]amino]-2-oxoethyl] hexadecanoate is sourced from PubChem (CID 156737466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).