5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid

C27H34N2O6 — CID 129188021

About 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid

5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid (PubChem CID 129188021) has the molecular formula C27H34N2O6 and a molecular weight of 482.58 g/mol. Its IUPAC name is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid
• PubChem CID: 129188021
• Molecular Formula: C27H34N2O6
• Molecular Weight: 482.58 g/mol
• Exact Mass: 482.24
• IUPAC Name: 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid
• SMILES: CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CN(C(=O)O)C2
• InChI: InChI=1S/C27H34N2O6/c1-8-34-25(31)23(35-27(5,6)7)21-16(3)19-13-29(26(32)33)14-20(19)17(4)22(21)28-24(30)18-11-9-15(2)10-12-18/h9-12,23H,8,13-14H2,1-7H3,(H,28,30)(H,32,33)
• InChIKey: YATCPNZKJFFNBC-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.58
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid?

The IUPAC name of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid (CID 129188021) is 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid.

What is the SMILES notation for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid?

The canonical SMILES for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid is CCOC(=O)C(OC(C)(C)C)c1c(C)c2c(c(C)c1NC(=O)c1ccc(C)cc1)CN(C(=O)O)C2.

What is the InChIKey of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid?

The InChIKey is YATCPNZKJFFNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O6/c1-8-34-25(31)23(35-27(5,6)7)21-16(3)19-13-29(26(32)33)14-20(19)17(4)22(21)28-24(30)18-11-9-15(2)10-12-18/h9-12,23H,8,13-14H2,1-7H3,(H,28,30)(H,32,33).

What are the key properties of 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid?

5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid has a molecular weight of 482.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-1-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4,7-dimethyl-6-[(4-methylbenzoyl)amino]-1,3-dihydroisoindole-2-carboxylic acid is sourced from PubChem (CID 129188021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).