[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

C32H31N3O10 — CID 98431410

About [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 98431410) has the molecular formula C32H31N3O10 and a molecular weight of 617.61 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

• Compound Name: [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• PubChem CID: 98431410
• Molecular Formula: C32H31N3O10
• Molecular Weight: 617.61 g/mol
• Exact Mass: 617.20
• IUPAC Name: [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate
• SMILES: COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C(=O)OCC(=O)Nc2ccc(OC)cc2)C(C)C)C3=O)cc1
• InChI: InChI=1S/C32H31N3O10/c1-18(2)28(32(41)45-17-27(37)34-21-8-12-23(43-4)13-9-21)35-29(38)24-14-5-19(15-25(24)30(35)39)31(40)44-16-26(36)33-20-6-10-22(42-3)11-7-20/h5-15,18,28H,16-17H2,1-4H3,(H,33,36)(H,34,37)/t28-/m0/s1
• InChIKey: QLRUIJSRKNMSJF-NDEPHWFRSA-N
• XLogP: 3.30
• TPSA: 166.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.61
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate (CID 98431410) is [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate.

What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is COc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N([C@H](C(=O)OCC(=O)Nc2ccc(OC)cc2)C(C)C)C3=O)cc1.

What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

The InChIKey is QLRUIJSRKNMSJF-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H31N3O10/c1-18(2)28(32(41)45-17-27(37)34-21-8-12-23(43-4)13-9-21)35-29(38)24-14-5-19(15-25(24)30(35)39)31(40)44-16-26(36)33-20-6-10-22(42-3)11-7-20/h5-15,18,28H,16-17H2,1-4H3,(H,33,36)(H,34,37)/t28-/m0/s1.

What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate?

[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 617.61 g/mol, XLogP of 3.30, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-methoxyanilino)-2-oxoethyl] 2-[(2S)-1-[2-(4-methoxyanilino)-2-oxoethoxy]-3-methyl-1-oxobutan-2-yl]-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 98431410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).