ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate

C36H52N6O14 — CID 10843013

IUPACditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nnn(CCOCCOC(=O)C#CC(=O)OCCOCCn2nnc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C36H52N6O14/c1-33(2,3)53-29(45)25-27(31(47)55-35(7,8)9)41(39-37-25)15-17-49-19-21-51-23(43)13-14-24(44)52-22-20-50-18-16-42-28(32(48)56-36(10,11)12)26(38-40-42)30(46)54-34(4,5)6/h15-22H2,1-12H3
InChIKeyDJBAKFRHHDIOSW-UHFFFAOYSA-N
MW792.84 g/mol
LogP2.51
Rot. Bonds16

About ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate

ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate (PubChem CID 10843013) has the molecular formula C36H52N6O14 and a molecular weight of 792.84 g/mol. Its IUPAC name is ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate
PubChem CID10843013
Molecular FormulaC36H52N6O14
Molecular Weight792.84 g/mol
Exact Mass792.35
IUPAC Nameditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate
SMILESCC(C)(C)OC(=O)c1nnn(CCOCCOC(=O)C#CC(=O)OCCOCCn2nnc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C
InChIInChI=1S/C36H52N6O14/c1-33(2,3)53-29(45)25-27(31(47)55-35(7,8)9)41(39-37-25)15-17-49-19-21-51-23(43)13-14-24(44)52-22-20-50-18-16-42-28(32(48)56-36(10,11)12)26(38-40-42)30(46)54-34(4,5)6/h15-22H2,1-12H3
InChIKeyDJBAKFRHHDIOSW-UHFFFAOYSA-N
XLogP2.51
TPSA237.68 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.84
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate?
The IUPAC name of ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate (CID 10843013) is ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate.
What is the SMILES notation for ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate?
The canonical SMILES for ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate is CC(C)(C)OC(=O)c1nnn(CCOCCOC(=O)C#CC(=O)OCCOCCn2nnc(C(=O)OC(C)(C)C)c2C(=O)OC(C)(C)C)c1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate?
The InChIKey is DJBAKFRHHDIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N6O14/c1-33(2,3)53-29(45)25-27(31(47)55-35(7,8)9)41(39-37-25)15-17-49-19-21-51-23(43)13-14-24(44)52-22-20-50-18-16-42-28(32(48)56-36(10,11)12)26(38-40-42)30(46)54-34(4,5)6/h15-22H2,1-12H3.
What are the key properties of ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate?
ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate has a molecular weight of 792.84 g/mol, XLogP of 2.51, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 1-[2-[2-[4-[2-[2-[4,5-bis[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]ethoxy]ethoxy]-4-oxobut-2-ynoyl]oxyethoxy]ethyl]triazole-4,5-dicarboxylate is sourced from PubChem (CID 10843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).