(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

C30H31N3O6 — CID 2717853

About (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide

(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (PubChem CID 2717853) has the molecular formula C30H31N3O6 and a molecular weight of 529.59 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
• PubChem CID: 2717853
• Molecular Formula: C30H31N3O6
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.22
• IUPAC Name: (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide
• SMILES: CC[C@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C30H31N3O6/c1-5-30(2,29(37)31-23-16-15-21(38-3)17-25(23)39-4)33(18-20-11-7-6-8-12-20)26(34)19-32-24-14-10-9-13-22(24)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)/t30-/m1/s1
• InChIKey: RNVFQTKVZFPWHP-SSEXGKCCSA-N
• XLogP: 4.07
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	4.07
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 (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide (CID 2717853) is (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is CC[C@](C)(C(=O)Nc1ccc(OC)cc1OC)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

What is the InChIKey of (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?

The InChIKey is RNVFQTKVZFPWHP-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H31N3O6/c1-5-30(2,29(37)31-23-16-15-21(38-3)17-25(23)39-4)33(18-20-11-7-6-8-12-20)26(34)19-32-24-14-10-9-13-22(24)27(35)28(32)36/h6-17H,5,18-19H2,1-4H3,(H,31,37)/t30-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide?

(2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide has a molecular weight of 529.59 g/mol, XLogP of 4.07, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-methylbutanamide is sourced from PubChem (CID 2717853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).