(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide

C31H24N4O6 — CID 2722613

About (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide (PubChem CID 2722613) has the molecular formula C31H24N4O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide
• PubChem CID: 2722613
• Molecular Formula: C31H24N4O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.17
• IUPAC Name: (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide
• SMILES: O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)c2ccccc21
• InChI: InChI=1S/C31H24N4O6/c36-27(18-34-24-11-5-4-10-23(24)29(37)31(34)39)35(17-20-7-6-14-32-16-20)28(21-8-2-1-3-9-21)30(38)33-22-12-13-25-26(15-22)41-19-40-25/h1-16,28H,17-19H2,(H,33,38)/t28-/m0/s1
• InChIKey: AKGMUVXMYCCWGJ-NDEPHWFRSA-N
• XLogP: 3.75
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide?

The IUPAC name of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide (CID 2722613) is (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide.

What is the SMILES notation for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide?

The canonical SMILES for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide is O=C1C(=O)N(CC(=O)N(Cc2cccnc2)[C@H](C(=O)Nc2ccc3c(c2)OCO3)c2ccccc2)c2ccccc21.

What is the InChIKey of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide?

The InChIKey is AKGMUVXMYCCWGJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H24N4O6/c36-27(18-34-24-11-5-4-10-23(24)29(37)31(34)39)35(17-20-7-6-14-32-16-20)28(21-8-2-1-3-9-21)30(38)33-22-12-13-25-26(15-22)41-19-40-25/h1-16,28H,17-19H2,(H,33,38)/t28-/m0/s1.

What are the key properties of (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide?

(2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide has a molecular weight of 548.56 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-2-phenylacetamide is sourced from PubChem (CID 2722613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).