tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

C36H37N5O8S2 — CID 19796304

IUPACtert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3
InChIKeyFZUZUIFNFGADKM-UHFFFAOYSA-N
MW731.85 g/mol
LogP4.52
Rot. Bonds9

About tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 19796304) has the molecular formula C36H37N5O8S2 and a molecular weight of 731.85 g/mol. Its IUPAC name is tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID19796304
Molecular FormulaC36H37N5O8S2
Molecular Weight731.85 g/mol
Exact Mass731.21
IUPAC Nametert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3
InChIKeyFZUZUIFNFGADKM-UHFFFAOYSA-N
XLogP4.52
TPSA165.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.85
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (CID 19796304) is tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)C(Cc2ccc(OS(=O)(=O)c3cccc4cnccc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is FZUZUIFNFGADKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-20-18-40(19-21-41)34(42)31(39-50(44,45)32-8-4-6-26-23-37-16-14-29(26)32)22-25-10-12-28(13-11-25)49-51(46,47)33-9-5-7-27-24-38-17-15-30(27)33/h4-17,23-24,31,39H,18-22H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate has a molecular weight of 731.85 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(isoquinolin-5-ylsulfonylamino)-3-(4-isoquinolin-5-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 19796304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).