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

C24H27N3O6 — CID 67470122

IUPAC(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc(N)c(C(=O)N(C)C)c1)C(=O)O
InChIInChI=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
InChIKeyNPSJPGJTBSNLNB-DEOSSOPVSA-N
MW453.50 g/mol
LogP1.68
Rot. Bonds7

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 CID67470122
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
SMILESCCc1cccc2c1C(=O)N(C)[C@]2(COC(=O)Cc1ccc(N)c(C(=O)N(C)C)c1)C(=O)O
InChIInChI=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
InChIKeyNPSJPGJTBSNLNB-DEOSSOPVSA-N
XLogP1.68
TPSA130.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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).