[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

C20H26N4O7S2 — CID 118521496

IUPAC[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21/h6-10,14H,12-13H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOWEYPSLLNAFGEY-AWEZNQCLSA-N
MW498.58 g/mol
LogP2.29
Rot. Bonds8

About [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate

[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (PubChem CID 118521496) has the molecular formula C20H26N4O7S2 and a molecular weight of 498.58 g/mol. Its IUPAC name is [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.

Molecular Properties

Compound Name[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
PubChem CID118521496
Molecular FormulaC20H26N4O7S2
Molecular Weight498.58 g/mol
Exact Mass498.12
IUPAC Name[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
SMILESC[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21/h6-10,14H,12-13H2,1-5H3,(H,23,25)/t14-/m0/s1
InChIKeyOWEYPSLLNAFGEY-AWEZNQCLSA-N
XLogP2.29
TPSA155.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.58
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate 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 [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The IUPAC name of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate (CID 118521496) is [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate.
What is the SMILES notation for [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The canonical SMILES for [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
The InChIKey is OWEYPSLLNAFGEY-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H26N4O7S2/c1-14(13-30-32(5,26)27)12-24(33(28,29)23-19(25)31-20(2,3)4)16-6-7-17-15(10-16)8-9-22-18(17)11-21/h6-10,14H,12-13H2,1-5H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate?
[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate has a molecular weight of 498.58 g/mol, XLogP of 2.29, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate is sourced from PubChem (CID 118521496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).