1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

C21H27N3O5 — CID 21080113

IUPAC1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3CC(C(=O)O)N(C(=O)C(N)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)17(22)19(25)24-11-14(10-16(24)20(26)27)29-18-15-6-5-13(28-4)9-12(15)7-8-23-18/h5-9,14,16-17H,10-11,22H2,1-4H3,(H,26,27)
InChIKeyVVWFSLKFZHEPCE-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.05
Rot. Bonds5

About 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid

1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (PubChem CID 21080113) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
PubChem CID21080113
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Name1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid
SMILESCOc1ccc2c(OC3CC(C(=O)O)N(C(=O)C(N)C(C)(C)C)C3)nccc2c1
InChIInChI=1S/C21H27N3O5/c1-21(2,3)17(22)19(25)24-11-14(10-16(24)20(26)27)29-18-15-6-5-13(28-4)9-12(15)7-8-23-18/h5-9,14,16-17H,10-11,22H2,1-4H3,(H,26,27)
InChIKeyVVWFSLKFZHEPCE-UHFFFAOYSA-N
XLogP2.05
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid 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 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid (CID 21080113) is 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is COc1ccc2c(OC3CC(C(=O)O)N(C(=O)C(N)C(C)(C)C)C3)nccc2c1.
What is the InChIKey of 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
The InChIKey is VVWFSLKFZHEPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)17(22)19(25)24-11-14(10-16(24)20(26)27)29-18-15-6-5-13(28-4)9-12(15)7-8-23-18/h5-9,14,16-17H,10-11,22H2,1-4H3,(H,26,27).
What are the key properties of 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid?
1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid has a molecular weight of 401.46 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3,3-dimethylbutanoyl)-4-(6-methoxyisoquinolin-1-yl)oxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21080113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).