tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

C36H37N5O8S2 — CID 45269685

IUPACtert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-21-19-40(20-22-41)34(42)30(39-50(44,45)31-10-5-8-27-24-37-18-16-29(27)31)23-25-12-14-28(15-13-25)49-51(46,47)32-11-4-7-26-9-6-17-38-33(26)32/h4-18,24,30,39H,19-23H2,1-3H3/t30-/m0/s1
InChIKeyMMAICZPNMGCPGM-PMERELPUSA-N
MW731.85 g/mol
LogP4.52
Rot. Bonds9

About tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (PubChem CID 45269685) has the molecular formula C36H37N5O8S2 and a molecular weight of 731.85 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
PubChem CID45269685
Molecular FormulaC36H37N5O8S2
Molecular Weight731.85 g/mol
Exact Mass731.21
IUPAC Nametert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1
InChIInChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-21-19-40(20-22-41)34(42)30(39-50(44,45)31-10-5-8-27-24-37-18-16-29(27)31)23-25-12-14-28(15-13-25)49-51(46,47)32-11-4-7-26-9-6-17-38-33(26)32/h4-18,24,30,39H,19-23H2,1-3H3/t30-/m0/s1
InChIKeyMMAICZPNMGCPGM-PMERELPUSA-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-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate (CID 45269685) is tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)[C@H](Cc2ccc(OS(=O)(=O)c3cccc4cccnc34)cc2)NS(=O)(=O)c2cccc3cnccc23)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
The InChIKey is MMAICZPNMGCPGM-PMERELPUSA-N. The full InChI is InChI=1S/C36H37N5O8S2/c1-36(2,3)48-35(43)41-21-19-40(20-22-41)34(42)30(39-50(44,45)31-10-5-8-27-24-37-18-16-29(27)31)23-25-12-14-28(15-13-25)49-51(46,47)32-11-4-7-26-9-6-17-38-33(26)32/h4-18,24,30,39H,19-23H2,1-3H3/t30-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-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-[(2S)-2-(isoquinolin-5-ylsulfonylamino)-3-(4-quinolin-8-ylsulfonyloxyphenyl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 45269685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).