N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide

C30H29N3O6 — CID 43819920

About N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide (PubChem CID 43819920) has the molecular formula C30H29N3O6 and a molecular weight of 527.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
• PubChem CID: 43819920
• Molecular Formula: C30H29N3O6
• Molecular Weight: 527.58 g/mol
• Exact Mass: 527.21
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide
• SMILES: CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C30H29N3O6/c1-4-30(3,29(37)31-21-13-14-24-25(15-21)39-18-38-24)33(16-20-11-9-19(2)10-12-20)26(34)17-32-23-8-6-5-7-22(23)27(35)28(32)36/h5-15H,4,16-18H2,1-3H3,(H,31,37)
• InChIKey: XZKBMCSBBWYPND-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.58
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide (CID 43819920) is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide is CCC(C)(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccc(C)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide?

The InChIKey is XZKBMCSBBWYPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O6/c1-4-30(3,29(37)31-21-13-14-24-25(15-21)39-18-38-24)33(16-20-11-9-19(2)10-12-20)26(34)17-32-23-8-6-5-7-22(23)27(35)28(32)36/h5-15H,4,16-18H2,1-3H3,(H,31,37).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide has a molecular weight of 527.58 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methylphenyl)methyl]amino]-2-methylbutanamide is sourced from PubChem (CID 43819920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).