3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

C29H33N3O7 — CID 142867218

About 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (PubChem CID 142867218) has the molecular formula C29H33N3O7 and a molecular weight of 535.60 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
• PubChem CID: 142867218
• Molecular Formula: C29H33N3O7
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.23
• IUPAC Name: 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
• SMILES: CC(C)[C@H](NC(=O)CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C
• InChI: InChI=1S/C29H33N3O7/c1-16(2)26(27(35)25-17(3)28(36)32-29(25)37)31-24(34)15-20(19-7-5-4-6-8-19)30-23(33)14-18-9-10-21-22(13-18)39-12-11-38-21/h4-10,13,16-17,20,25-26H,11-12,14-15H2,1-3H3,(H,30,33)(H,31,34)(H,32,36,37)/t17-,20?,25+,26-/m0/s1
• InChIKey: FAHLOJGRHPIYJT-BOVXIBSZSA-N
• XLogP: 1.87
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The IUPAC name of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide (CID 142867218) is 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide.

What is the SMILES notation for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The canonical SMILES for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is CC(C)[C@H](NC(=O)CC(NC(=O)Cc1ccc2c(c1)OCCO2)c1ccccc1)C(=O)[C@@H]1C(=O)NC(=O)[C@H]1C.

What is the InChIKey of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

The InChIKey is FAHLOJGRHPIYJT-BOVXIBSZSA-N. The full InChI is InChI=1S/C29H33N3O7/c1-16(2)26(27(35)25-17(3)28(36)32-29(25)37)31-24(34)15-20(19-7-5-4-6-8-19)30-23(33)14-18-9-10-21-22(13-18)39-12-11-38-21/h4-10,13,16-17,20,25-26H,11-12,14-15H2,1-3H3,(H,30,33)(H,31,34)(H,32,36,37)/t17-,20?,25+,26-/m0/s1.

What are the key properties of 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide?

3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide has a molecular weight of 535.60 g/mol, XLogP of 1.87, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]-N-[(2S)-3-methyl-1-[(3R,4S)-4-methyl-2,5-dioxopyrrolidin-3-yl]-1-oxobutan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 142867218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).