ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate

C43H64N8O9 — CID 73231131

IUPACditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate
SMILESCC(C)CC(C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIInChI=1S/C43H64N8O9/c1-27(2)21-34(38(55)59-42(9,10)11)51-26-32(45-47-51)29-22-28(23-30(24-29)36(53)48-17-19-49(20-18-48)39(56)60-43(12,13)14)31-25-50(46-44-31)33(37(54)58-41(6,7)8)15-16-35(52)57-40(3,4)5/h22-27,33-34H,15-21H2,1-14H3
InChIKeyHJEAQRLYMABAPH-UHFFFAOYSA-N
MW837.03 g/mol
LogP6.83
Rot. Bonds12

About ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate

ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate (PubChem CID 73231131) has the molecular formula C43H64N8O9 and a molecular weight of 837.03 g/mol. Its IUPAC name is ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate
PubChem CID73231131
Molecular FormulaC43H64N8O9
Molecular Weight837.03 g/mol
Exact Mass836.48
IUPAC Nameditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate
SMILESCC(C)CC(C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1
InChIInChI=1S/C43H64N8O9/c1-27(2)21-34(38(55)59-42(9,10)11)51-26-32(45-47-51)29-22-28(23-30(24-29)36(53)48-17-19-49(20-18-48)39(56)60-43(12,13)14)31-25-50(46-44-31)33(37(54)58-41(6,7)8)15-16-35(52)57-40(3,4)5/h22-27,33-34H,15-21H2,1-14H3
InChIKeyHJEAQRLYMABAPH-UHFFFAOYSA-N
XLogP6.83
TPSA190.17 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500837.03
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate?
The IUPAC name of ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate (CID 73231131) is ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate.
What is the SMILES notation for ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate?
The canonical SMILES for ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate is CC(C)CC(C(=O)OC(C)(C)C)n1cc(-c2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)CC3)cc(-c3cn(C(CCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nn3)c2)nn1.
What is the InChIKey of ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate?
The InChIKey is HJEAQRLYMABAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H64N8O9/c1-27(2)21-34(38(55)59-42(9,10)11)51-26-32(45-47-51)29-22-28(23-30(24-29)36(53)48-17-19-49(20-18-48)39(56)60-43(12,13)14)31-25-50(46-44-31)33(37(54)58-41(6,7)8)15-16-35(52)57-40(3,4)5/h22-27,33-34H,15-21H2,1-14H3.
What are the key properties of ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate?
ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate has a molecular weight of 837.03 g/mol, XLogP of 6.83, 12 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[4-[3-[1-[4-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopentan-2-yl]triazol-4-yl]-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carbonyl]phenyl]triazol-1-yl]pentanedioate is sourced from PubChem (CID 73231131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).