[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate

C49H56N4O10S2 — CID 123379609

IUPAC[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate
SMILESCCCCCC(=O)OC(COc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(CCn2c(O)c(Cc3ccc(OCC(OC(=O)C(C)(C)C)c4ccc(CC)cn4)cc3)sc2=O)cn1
InChIInChI=1S/C49H56N4O10S2/c1-6-8-9-10-43(54)62-39(29-60-35-17-11-32(12-18-35)25-41-44(55)52-47(58)64-41)37-22-16-34(28-51-37)23-24-53-45(56)42(65-48(53)59)26-33-13-19-36(20-14-33)61-30-40(63-46(57)49(3,4)5)38-21-15-31(7-2)27-50-38/h11-22,27-28,39-40,55-56H,6-10,23-26,29-30H2,1-5H3,(H,52,58)
InChIKeyXUCOXBFDFIZHNH-UHFFFAOYSA-N
MW925.14 g/mol
LogP8.80
Rot. Bonds22

About [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate

[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate (PubChem CID 123379609) has the molecular formula C49H56N4O10S2 and a molecular weight of 925.14 g/mol. Its IUPAC name is [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate.

Molecular Properties

Compound Name[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate
PubChem CID123379609
Molecular FormulaC49H56N4O10S2
Molecular Weight925.14 g/mol
Exact Mass924.34
IUPAC Name[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate
SMILESCCCCCC(=O)OC(COc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(CCn2c(O)c(Cc3ccc(OCC(OC(=O)C(C)(C)C)c4ccc(CC)cn4)cc3)sc2=O)cn1
InChIInChI=1S/C49H56N4O10S2/c1-6-8-9-10-43(54)62-39(29-60-35-17-11-32(12-18-35)25-41-44(55)52-47(58)64-41)37-22-16-34(28-51-37)23-24-53-45(56)42(65-48(53)59)26-33-13-19-36(20-14-33)61-30-40(63-46(57)49(3,4)5)38-21-15-31(7-2)27-50-38/h11-22,27-28,39-40,55-56H,6-10,23-26,29-30H2,1-5H3,(H,52,58)
InChIKeyXUCOXBFDFIZHNH-UHFFFAOYSA-N
XLogP8.80
TPSA192.16 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 58.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate with MolForge

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Related Compounds

alpha-Thio-4-[2-(5-ethyl-2-pyridinyl)ethoxy]benzenepropanoic Acid Disulfide
CID 46188020
4,4-Bis[4-(pyridin-2-ylmethoxy)phenyl]pentanoic acid
CID 22106642
[2-[4-[(2,4-Dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2,2,2-trifluoroacetate
CID 10528268
4,4-Bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid
CID 22106661
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] formate
CID 23325383
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] propanoate
CID 23325387
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] acetate
CID 23325388
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] pentanoate
CID 23325389
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(5-ethyl-2-pyridinyl)ethyl] 2-methylpropanoate
CID 23325390
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-pyridin-2-ylethyl] benzoate
CID 23325392
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(4-methyl-2-pyridinyl)ethyl] acetate
CID 23325394
[2-[4-[(2,5-Dioxo-1,3-thiazolidin-4-yl)methyl]phenoxy]-1-(3-methyl-2-pyridinyl)ethyl] benzoate
CID 23325395

Frequently Asked Questions

What is the IUPAC name of [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate?
The IUPAC name of [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate (CID 123379609) is [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate.
What is the SMILES notation for [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate?
The canonical SMILES for [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate is CCCCCC(=O)OC(COc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccc(CCn2c(O)c(Cc3ccc(OCC(OC(=O)C(C)(C)C)c4ccc(CC)cn4)cc3)sc2=O)cn1.
What is the InChIKey of [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate?
The InChIKey is XUCOXBFDFIZHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56N4O10S2/c1-6-8-9-10-43(54)62-39(29-60-35-17-11-32(12-18-35)25-41-44(55)52-47(58)64-41)37-22-16-34(28-51-37)23-24-53-45(56)42(65-48(53)59)26-33-13-19-36(20-14-33)61-30-40(63-46(57)49(3,4)5)38-21-15-31(7-2)27-50-38/h11-22,27-28,39-40,55-56H,6-10,23-26,29-30H2,1-5H3,(H,52,58).
What are the key properties of [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate?
[1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate has a molecular weight of 925.14 g/mol, XLogP of 8.80, 22 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-[2-[5-[[4-[2-(2,2-dimethylpropanoyloxy)-2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]methyl]-4-hydroxy-2-oxo-1,3-thiazol-3-yl]ethyl]-2-pyridinyl]-2-[4-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]phenoxy]ethyl] hexanoate is sourced from PubChem (CID 123379609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).