(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid

C24H28N4O7S — CID 135485661

IUPAC(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\O[C@H](CCO)C(=O)O
InChIInChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m1/s1
InChIKeyCFJRSKULEDUDKL-HXUWFJFHSA-N
MW516.58 g/mol
LogP1.10
Rot. Bonds8

About (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid

(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid (PubChem CID 135485661) has the molecular formula C24H28N4O7S and a molecular weight of 516.58 g/mol. Its IUPAC name is (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid.

Molecular Properties

Compound Name(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
PubChem CID135485661
Molecular FormulaC24H28N4O7S
Molecular Weight516.58 g/mol
Exact Mass516.17
IUPAC Name(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid
SMILESCN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\O[C@H](CCO)C(=O)O
InChIInChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m1/s1
InChIKeyCFJRSKULEDUDKL-HXUWFJFHSA-N
XLogP1.10
TPSA148.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.58
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The IUPAC name of (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid (CID 135485661) is (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid.
What is the SMILES notation for (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The canonical SMILES for (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid is CN1CCc2c(-c3ccc(S(=O)(=O)N(C)C)cc3)cc3c(c2C1)NC(=O)/C3=N\O[C@H](CCO)C(=O)O.
What is the InChIKey of (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
The InChIKey is CFJRSKULEDUDKL-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28N4O7S/c1-27(2)36(33,34)15-6-4-14(5-7-15)17-12-18-21(19-13-28(3)10-8-16(17)19)25-23(30)22(18)26-35-20(9-11-29)24(31)32/h4-7,12,20,29H,8-11,13H2,1-3H3,(H,31,32)(H,25,26,30)/t20-/m1/s1.
What are the key properties of (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid?
(2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid has a molecular weight of 516.58 g/mol, XLogP of 1.10, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(Z)-[5-[4-(dimethylsulfamoyl)phenyl]-8-methyl-2-oxo-1,6,7,9-tetrahydropyrrolo[3,2-h]isoquinolin-3-ylidene]amino]oxy-4-hydroxybutanoic acid is sourced from PubChem (CID 135485661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).