tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H33N3O5S — CID 67151686

IUPACtert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCc2ccc(NS(=O)(=O)c3cccc4cnccc34)cc2)COC1(C)C
InChIInChI=1S/C27H33N3O5S/c1-26(2,3)35-25(31)30-22(18-34-27(30,4)5)14-11-19-9-12-21(13-10-19)29-36(32,33)24-8-6-7-20-17-28-16-15-23(20)24/h6-10,12-13,15-17,22,29H,11,14,18H2,1-5H3/t22-/m0/s1
InChIKeyYNSHLVMYNJFWFZ-QFIPXVFZSA-N
MW511.64 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 67151686) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID67151686
Molecular FormulaC27H33N3O5S
Molecular Weight511.64 g/mol
Exact Mass511.21
IUPAC Nametert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CCc2ccc(NS(=O)(=O)c3cccc4cnccc34)cc2)COC1(C)C
InChIInChI=1S/C27H33N3O5S/c1-26(2,3)35-25(31)30-22(18-34-27(30,4)5)14-11-19-9-12-21(13-10-19)29-36(32,33)24-8-6-7-20-17-28-16-15-23(20)24/h6-10,12-13,15-17,22,29H,11,14,18H2,1-5H3/t22-/m0/s1
InChIKeyYNSHLVMYNJFWFZ-QFIPXVFZSA-N
XLogP5.34
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 67151686) is tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CCc2ccc(NS(=O)(=O)c3cccc4cnccc34)cc2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is YNSHLVMYNJFWFZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-26(2,3)35-25(31)30-22(18-34-27(30,4)5)14-11-19-9-12-21(13-10-19)29-36(32,33)24-8-6-7-20-17-28-16-15-23(20)24/h6-10,12-13,15-17,22,29H,11,14,18H2,1-5H3/t22-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 511.64 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[2-[4-(isoquinolin-5-ylsulfonylamino)phenyl]ethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67151686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).