3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide

C34H62N2O8 — CID 91103850

IUPAC3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide
SMILESCC#COC[C@H](NC(=O)CCOCCOCCOCCOCCNC(C)=O)[C@H](O)C=CCCCCCCCCCCCCC
InChIInChI=1S/C34H62N2O8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-33(38)32(30-44-21-5-2)36-34(39)19-22-40-24-26-42-28-29-43-27-25-41-23-20-35-31(3)37/h17-18,32-33,38H,4,6-16,19-20,22-30H2,1-3H3,(H,35,37)(H,36,39)/t32-,33+/m0/s1
InChIKeyZIPMEKRKXDTECF-JHOUSYSJSA-N
MW626.88 g/mol
LogP4.68
Rot. Bonds32

About 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide

3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide (PubChem CID 91103850) has the molecular formula C34H62N2O8 and a molecular weight of 626.88 g/mol. Its IUPAC name is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide.

Molecular Properties

Compound Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide
PubChem CID91103850
Molecular FormulaC34H62N2O8
Molecular Weight626.88 g/mol
Exact Mass626.45
IUPAC Name3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide
SMILESCC#COC[C@H](NC(=O)CCOCCOCCOCCOCCNC(C)=O)[C@H](O)C=CCCCCCCCCCCCCC
InChIInChI=1S/C34H62N2O8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-33(38)32(30-44-21-5-2)36-34(39)19-22-40-24-26-42-28-29-43-27-25-41-23-20-35-31(3)37/h17-18,32-33,38H,4,6-16,19-20,22-30H2,1-3H3,(H,35,37)(H,36,39)/t32-,33+/m0/s1
InChIKeyZIPMEKRKXDTECF-JHOUSYSJSA-N
XLogP4.68
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds32
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.88
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroperoxy-3-hydroxyoctadec-4-en-2-yl)hexadecanamide
CID 54102767
[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enyl] tricosanoate
CID 118701791
[(2S,3R)-2-(hexacos-17-enoylamino)-3-hydroxyicos-4-enyl] dihydrogen phosphate
CID 162806211
(E)-N-[(E,2S,3R)-1,3-dihydroxyheptadec-4-en-2-yl]octadec-9-enamide
CID 134760225
(Z)-N-[(E)-1,3-dihydroxypentadec-4-en-2-yl]nonadec-9-enamide
CID 138232599
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]nonacos-14-enamide
CID 138131100
(Z)-N-[(E)-1,3-dihydroxyhexadec-4-en-2-yl]hexacos-11-enamide
CID 138299222
(E)-N-[(E,2S,3R)-1,3-dihydroxytetradec-4-en-2-yl]heptadec-9-enamide
CID 134760738
(Z)-N-[(E)-1,3-dihydroxynonacos-4-en-2-yl]dotriacont-17-enamide
CID 138252214
(Z)-N-[(E)-1,3-dihydroxytriacont-4-en-2-yl]icos-11-enamide
CID 138249187
(E)-N-[(E,2S,3R)-1,3-dihydroxyhenicos-4-en-2-yl]icos-11-enamide
CID 134743621
(Z)-N-[(E)-1,3-dihydroxyhenicos-4-en-2-yl]docos-11-enamide
CID 138134010

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide?
The IUPAC name of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide (CID 91103850) is 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide.
What is the SMILES notation for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide?
The canonical SMILES for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide is CC#COC[C@H](NC(=O)CCOCCOCCOCCOCCNC(C)=O)[C@H](O)C=CCCCCCCCCCCCCC.
What is the InChIKey of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide?
The InChIKey is ZIPMEKRKXDTECF-JHOUSYSJSA-N. The full InChI is InChI=1S/C34H62N2O8/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-33(38)32(30-44-21-5-2)36-34(39)19-22-40-24-26-42-28-29-43-27-25-41-23-20-35-31(3)37/h17-18,32-33,38H,4,6-16,19-20,22-30H2,1-3H3,(H,35,37)(H,36,39)/t32-,33+/m0/s1.
What are the key properties of 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide?
3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide has a molecular weight of 626.88 g/mol, XLogP of 4.68, 32 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethoxy]-N-[(2S,3R)-3-hydroxy-1-prop-1-ynoxyoctadec-4-en-2-yl]propanamide is sourced from PubChem (CID 91103850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).