5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid

C22H25N3O7S — CID 57117609

IUPAC5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
SMILESCC(=O)NC(NS(=O)(=O)c1ccccc1)C(O)C(CC(=O)O)N1CCc2ccccc2C1=O
InChIInChI=1S/C22H25N3O7S/c1-14(26)23-21(24-33(31,32)16-8-3-2-4-9-16)20(29)18(13-19(27)28)25-12-11-15-7-5-6-10-17(15)22(25)30/h2-10,18,20-21,24,29H,11-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyNSJYSBLYKPHJNT-UHFFFAOYSA-N
MW475.52 g/mol
LogP0.33
Rot. Bonds9

About 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid

5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid (PubChem CID 57117609) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid.

Molecular Properties

Compound Name5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
PubChem CID57117609
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid
SMILESCC(=O)NC(NS(=O)(=O)c1ccccc1)C(O)C(CC(=O)O)N1CCc2ccccc2C1=O
InChIInChI=1S/C22H25N3O7S/c1-14(26)23-21(24-33(31,32)16-8-3-2-4-9-16)20(29)18(13-19(27)28)25-12-11-15-7-5-6-10-17(15)22(25)30/h2-10,18,20-21,24,29H,11-13H2,1H3,(H,23,26)(H,27,28)
InChIKeyNSJYSBLYKPHJNT-UHFFFAOYSA-N
XLogP0.33
TPSA153.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The IUPAC name of 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid (CID 57117609) is 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid.
What is the SMILES notation for 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The canonical SMILES for 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid is CC(=O)NC(NS(=O)(=O)c1ccccc1)C(O)C(CC(=O)O)N1CCc2ccccc2C1=O.
What is the InChIKey of 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
The InChIKey is NSJYSBLYKPHJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-14(26)23-21(24-33(31,32)16-8-3-2-4-9-16)20(29)18(13-19(27)28)25-12-11-15-7-5-6-10-17(15)22(25)30/h2-10,18,20-21,24,29H,11-13H2,1H3,(H,23,26)(H,27,28).
What are the key properties of 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid?
5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid has a molecular weight of 475.52 g/mol, XLogP of 0.33, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetamido-5-(benzenesulfonamido)-4-hydroxy-3-(1-oxo-3,4-dihydroisoquinolin-2-yl)pentanoic acid is sourced from PubChem (CID 57117609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).