(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid

C₂₄H₂₇N₃O₆ — CID 67470122

About (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid

(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid (PubChem CID 67470122) has the molecular formula C₂₄H₂₇N₃O₆ and a molecular weight of 453.50 g/mol. Its IUPAC name is (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
• PubChem CID: 67470122
• Molecular Formula: C₂₄H₂₇N₃O₆
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
• SMILES: CCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc(N)c(C(=O)N(C)C)c1)C(=O)O
• InChI: InChI=1S/C24H27N3O6/c1-5-15-7-6-8-17-20(15)22(30)27(4)24(17,23(31)32)13-33-19(28)12-14-9-10-18(25)16(11-14)21(29)26(2)3/h6-11H,5,12-13,25H2,1-4H3,(H,31,32)/t24-/m0/s1
• InChIKey: NPSJPGJTBSNLNB-DEOSSOPVSA-N
• XLogP: 1.68
• TPSA: 130.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid?

The IUPAC name of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid (CID 67470122) is (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid.

What is the SMILES notation for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid?

The canonical SMILES for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid is CCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc(N)c(C(=O)N(C)C)c1)C(=O)O.

What is the InChIKey of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid?

The InChIKey is NPSJPGJTBSNLNB-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-5-15-7-6-8-17-20(15)22(30)27(4)24(17,23(31)32)13-33-19(28)12-14-9-10-18(25)16(11-14)21(29)26(2)3/h6-11H,5,12-13,25H2,1-4H3,(H,31,32)/t24-/m0/s1.

What are the key properties of (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid?

(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid has a molecular weight of 453.50 g/mol, XLogP of 1.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid is sourced from PubChem (CID 67470122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 67470122 — identifiers, structure, computed properties (public domain)

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