[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile

C35H41N7O9S3 — CID 159317502

IUPAC[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
SMILESC[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2.C15H15N3O2S/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;1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h6-10,14H,12-13H2,1-5H3,(H,23,25);2-4,6,8,11H,5,7,10H2,1H3/t14-;11-/m01/s1
InChIKeyLDIDFJHOHGQBMI-JBTIQMQJSA-N
MW799.95 g/mol
LogP4.58
Rot. Bonds9

About [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile

[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile (PubChem CID 159317502) has the molecular formula C35H41N7O9S3 and a molecular weight of 799.95 g/mol. Its IUPAC name is [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile.

Molecular Properties

Compound Name[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
PubChem CID159317502
Molecular FormulaC35H41N7O9S3
Molecular Weight799.95 g/mol
Exact Mass799.21
IUPAC Name[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
SMILESC[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.C[C@H](COS(C)(=O)=O)CN(c1ccc2c(C#N)nccc2c1)S(=O)(=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H26N4O7S2.C15H15N3O2S/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;1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h6-10,14H,12-13H2,1-5H3,(H,23,25);2-4,6,8,11H,5,7,10H2,1H3/t14-;11-/m01/s1
InChIKeyLDIDFJHOHGQBMI-JBTIQMQJSA-N
XLogP4.58
TPSA229.82 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.95
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

[3-[(1-Cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
CID 90194360
[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
CID 118521496
tert-butyl N-[(1-cyanoisoquinolin-6-yl)-(3-hydroxy-2-methylpropyl)sulfamoyl]carbamate
CID 144639151
tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate
CID 157141307
4-(3-aminopropylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[3-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]propyl]methanesulfonamide;chloride
CID 157276254
tert-butyl N-chlorosulfonylcarbamate;[(2S)-4-(1-cyanoisoquinolin-6-yl)-2-methylbutyl] methanesulfonate;[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;methane
CID 157722549
4-(5-aminopentylsulfanyl)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[5-(3-cyano-6,7-dimethylquinolin-4-yl)sulfanylpentyl]methanesulfonamide;chloride
CID 159565070
4-(5-aminopentylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[5-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]pentylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
CID 159668069
4-(4-aminobutylamino)-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]butylsulfamoyl]carbamate;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;chloride
CID 160864569
tert-butyl N-[[5-(3-cyano-6,7-dimethylquinolin-4-yl)-2-pyridinyl]methylsulfamoyl]carbamate;3-cyano-6,7-dimethyl-4-[6-[(sulfamoylamino)methyl]-3-pyridinyl]quinoline;methane;hydrochloride
CID 160913302
6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile
CID 160919031
4-[2-(2-aminoethoxy)ethylamino]-6,7-dimethylquinoline-3-carbonitrile;tert-butyl N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonylcarbamate;N-[2-[2-[(3-cyano-6,7-dimethylquinolin-4-yl)amino]ethoxy]ethyl]methanesulfonamide;chloride
CID 161848843

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The IUPAC name of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile (CID 159317502) is [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile.
What is the SMILES notation for [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The canonical SMILES for [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile is C[C@@H]1CCS(=O)(=O)N(c2ccc3c(C#N)nccc3c2)C1.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;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
The InChIKey is LDIDFJHOHGQBMI-JBTIQMQJSA-N. The full InChI is InChI=1S/C20H26N4O7S2.C15H15N3O2S/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;1-11-5-7-21(19,20)18(10-11)13-2-3-14-12(8-13)4-6-17-15(14)9-16/h6-10,14H,12-13H2,1-5H3,(H,23,25);2-4,6,8,11H,5,7,10H2,1H3/t14-;11-/m01/s1.
What are the key properties of [(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile?
[(2S)-3-[(1-cyanoisoquinolin-6-yl)-[(2-methylpropan-2-yl)oxycarbonylsulfamoyl]amino]-2-methylpropyl] methanesulfonate;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile has a molecular weight of 799.95 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 13 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;6-[(4R)-4-methyl-1,1-dioxothiazinan-2-yl]isoquinoline-1-carbonitrile is sourced from PubChem (CID 159317502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).