methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate

C32H52N2O6 — CID 19598005

IUPACmethyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate
SMILESCCCCCCCCC(O)/C=C/CCCCOc1ccc(NC(=O)CCCC(=O)N(C)C)cc1CCC(=O)OC
InChIInChI=1S/C32H52N2O6/c1-5-6-7-8-9-12-16-28(35)17-13-10-11-14-24-40-29-22-21-27(25-26(29)20-23-32(38)39-4)33-30(36)18-15-19-31(37)34(2)3/h13,17,21-22,25,28,35H,5-12,14-16,18-20,23-24H2,1-4H3,(H,33,36)/b17-13+
InChIKeyQZQDDKFIEPOYDY-GHRIWEEISA-N
MW560.78 g/mol
LogP6.21
Rot. Bonds22

About methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate

methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate (PubChem CID 19598005) has the molecular formula C32H52N2O6 and a molecular weight of 560.78 g/mol. Its IUPAC name is methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate
PubChem CID19598005
Molecular FormulaC32H52N2O6
Molecular Weight560.78 g/mol
Exact Mass560.38
IUPAC Namemethyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate
SMILESCCCCCCCCC(O)/C=C/CCCCOc1ccc(NC(=O)CCCC(=O)N(C)C)cc1CCC(=O)OC
InChIInChI=1S/C32H52N2O6/c1-5-6-7-8-9-12-16-28(35)17-13-10-11-14-24-40-29-22-21-27(25-26(29)20-23-32(38)39-4)33-30(36)18-15-19-31(37)34(2)3/h13,17,21-22,25,28,35H,5-12,14-16,18-20,23-24H2,1-4H3,(H,33,36)/b17-13+
InChIKeyQZQDDKFIEPOYDY-GHRIWEEISA-N
XLogP6.21
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.78
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate with MolForge

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Related Compounds

methyl 9-hydroxyhexadec-7-enoate
CID 73069311
3-[5-[5-(dimethylamino)-5-oxopentoxy]-2-(7-hydroxy-6-methylpentadec-5-enoxy)phenyl]propanoic acid
CID 54550077
methyl (5Z,14Z,16R)-16-hydroxyicosa-5,14-dienoate
CID 59063224
3-[5-(4-hydroxybutanoylamino)-2-[6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 54119134
N-[3-fluoro-4-(2-methoxyethoxy)phenyl]octanamide
CID 60574223
methyl (9E,11E,13S)-13-hydroxyoctacosa-9,11-dienoate
CID 101242423
methyl (9E,11E,13R)-13-hydroxyoctadeca-9,11-dienoate
CID 35027784
methyl 19-[2-(dimethylamino)-2-oxoethyl]octacos-9-enoate
CID 123347647
henicos-7-en-6-ol
CID 91409967
2-methoxy-5-[[(Z)-octadec-9-enoyl]amino]benzenesulfonic acid
CID 141223658
5-bromo-N-[4-[3-(dimethylamino)-3-oxopropyl]phenyl]-2-hexoxybenzamide
CID 46760470
3-[5-acetamido-2-[(E)-6-(4-methoxyphenyl)hex-5-enoxy]phenyl]propanoic acid
CID 19598031

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate (CID 19598005) is methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate is CCCCCCCCC(O)/C=C/CCCCOc1ccc(NC(=O)CCCC(=O)N(C)C)cc1CCC(=O)OC.
What is the InChIKey of methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate?
The InChIKey is QZQDDKFIEPOYDY-GHRIWEEISA-N. The full InChI is InChI=1S/C32H52N2O6/c1-5-6-7-8-9-12-16-28(35)17-13-10-11-14-24-40-29-22-21-27(25-26(29)20-23-32(38)39-4)33-30(36)18-15-19-31(37)34(2)3/h13,17,21-22,25,28,35H,5-12,14-16,18-20,23-24H2,1-4H3,(H,33,36)/b17-13+.
What are the key properties of methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate?
methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate has a molecular weight of 560.78 g/mol, XLogP of 6.21, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[5-(dimethylamino)-5-oxopentanoyl]amino]-2-[(E)-7-hydroxypentadec-5-enoxy]phenyl]propanoate is sourced from PubChem (CID 19598005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).