(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

C36H33N3O10 — CID 99649871

About (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 99649871) has the molecular formula C36H33N3O10 and a molecular weight of 667.67 g/mol. Its IUPAC name is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 99649871
• Molecular Formula: C36H33N3O10
• Molecular Weight: 667.67 g/mol
• Exact Mass: 667.22
• IUPAC Name: (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2cc(OC)c(OC)c(OC)c2)cc1
• InChI: InChI=1S/C36H33N3O10/c1-44-24-12-9-21(10-13-24)18-39(31(40)19-38-26-8-6-5-7-25(26)33(41)36(38)43)32(22-15-29(45-2)34(47-4)30(16-22)46-3)35(42)37-23-11-14-27-28(17-23)49-20-48-27/h5-17,32H,18-20H2,1-4H3,(H,37,42)/t32-/m1/s1
• InChIKey: ZGKIZPDMQOIWDA-JGCGQSQUSA-N
• XLogP: 4.39
• TPSA: 142.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.67
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 99649871) is (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

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

The canonical SMILES for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)[C@@H](C(=O)Nc2ccc3c(c2)OCO3)c2cc(OC)c(OC)c(OC)c2)cc1.

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

The InChIKey is ZGKIZPDMQOIWDA-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H33N3O10/c1-44-24-12-9-21(10-13-24)18-39(31(40)19-38-26-8-6-5-7-25(26)33(41)36(38)43)32(22-15-29(45-2)34(47-4)30(16-22)46-3)35(42)37-23-11-14-27-28(17-23)49-20-48-27/h5-17,32H,18-20H2,1-4H3,(H,37,42)/t32-/m1/s1.

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

(2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 667.67 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 99649871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).