bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate

C82H121NO9 — CID 102464408

IUPACbis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate
SMILESCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc3ccc4cccc5ccc2c3c45)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC
InChIInChI=1S/C82H121NO9/c1-5-9-13-17-21-25-29-33-37-58-87-74-53-44-66(64-76(74)89-60-39-35-31-27-23-19-15-11-7-3)56-62-91-78(84)55-52-73(83-81(85)72-51-49-70-47-46-68-42-41-43-69-48-50-71(72)80(70)79(68)69)82(86)92-63-57-67-45-54-75(88-59-38-34-30-26-22-18-14-10-6-2)77(65-67)90-61-40-36-32-28-24-20-16-12-8-4/h41-51,53-54,64-65,73H,5-40,52,55-63H2,1-4H3,(H,83,85)/t73-/m0/s1
InChIKeyHMYNVBLQKXXEFP-NGUQUMJNSA-N
MW1264.87 g/mol
LogP22.67
Rot. Bonds56

About bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate (PubChem CID 102464408) has the molecular formula C82H121NO9 and a molecular weight of 1264.87 g/mol. Its IUPAC name is bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate.

Molecular Properties

Compound Namebis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate
PubChem CID102464408
Molecular FormulaC82H121NO9
Molecular Weight1264.87 g/mol
Exact Mass1263.90
IUPAC Namebis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate
SMILESCCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc3ccc4cccc5ccc2c3c45)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC
InChIInChI=1S/C82H121NO9/c1-5-9-13-17-21-25-29-33-37-58-87-74-53-44-66(64-76(74)89-60-39-35-31-27-23-19-15-11-7-3)56-62-91-78(84)55-52-73(83-81(85)72-51-49-70-47-46-68-42-41-43-69-48-50-71(72)80(70)79(68)69)82(86)92-63-57-67-45-54-75(88-59-38-34-30-26-22-18-14-10-6-2)77(65-67)90-61-40-36-32-28-24-20-16-12-8-4/h41-51,53-54,64-65,73H,5-40,52,55-63H2,1-4H3,(H,83,85)/t73-/m0/s1
InChIKeyHMYNVBLQKXXEFP-NGUQUMJNSA-N
XLogP22.67
TPSA118.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds56
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001264.87
LogP ≤ 522.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-[3-(3-methylimidazol-3-ium-1-yl)propanoylamino]pentanedioate
CID 101439598
bis[2-(3,4-dioctadecoxyphenyl)ethyl] (2S)-2-[[4-[pteridin-6-ylmethyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 101153646
hexadecyl 4-pyren-1-ylbutanoate
CID 141155430
N-hexylpyrene-1-carboxamide
CID 15111775
bis[2-(3,4-dihexoxyphenyl)ethyl] (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methyl-(2,2,2-trifluoroacetyl)amino]benzoyl]amino]pentanedioate
CID 136680333
4-O-[2-(3-chlorophenyl)ethyl] 1-O-heptyl butanedioate
CID 91716065
dihexyl (2S)-2-(dodecanoylamino)pentanedioate
CID 151089863
1-O-dodecyl 5-O-octyl (2S)-2-(dodecanoylamino)pentanedioate
CID 90901677
didodecyl (2R)-2-(dodecanoylamino)pentanedioate
CID 174640735
dioctyl (2S)-2-(dodecanoylamino)pentanedioate
CID 54110380
pyren-1-yl pentanoate
CID 174878717
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274

Frequently Asked Questions

What is the IUPAC name of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate?
The IUPAC name of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate (CID 102464408) is bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate.
What is the SMILES notation for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate?
The canonical SMILES for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate is CCCCCCCCCCCOc1ccc(CCOC(=O)CC[C@H](NC(=O)c2ccc3ccc4cccc5ccc2c3c45)C(=O)OCCc2ccc(OCCCCCCCCCCC)c(OCCCCCCCCCCC)c2)cc1OCCCCCCCCCCC.
What is the InChIKey of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate?
The InChIKey is HMYNVBLQKXXEFP-NGUQUMJNSA-N. The full InChI is InChI=1S/C82H121NO9/c1-5-9-13-17-21-25-29-33-37-58-87-74-53-44-66(64-76(74)89-60-39-35-31-27-23-19-15-11-7-3)56-62-91-78(84)55-52-73(83-81(85)72-51-49-70-47-46-68-42-41-43-69-48-50-71(72)80(70)79(68)69)82(86)92-63-57-67-45-54-75(88-59-38-34-30-26-22-18-14-10-6-2)77(65-67)90-61-40-36-32-28-24-20-16-12-8-4/h41-51,53-54,64-65,73H,5-40,52,55-63H2,1-4H3,(H,83,85)/t73-/m0/s1.
What are the key properties of bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate?
bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate has a molecular weight of 1264.87 g/mol, XLogP of 22.67, 56 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[3,4-di(undecoxy)phenyl]ethyl] (2S)-2-(pyrene-1-carbonylamino)pentanedioate is sourced from PubChem (CID 102464408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).