2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C26H35N3O5 — CID 132722172

About 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132722172) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132722172
• Molecular Formula: C26H35N3O5
• Molecular Weight: 469.58 g/mol
• Exact Mass: 469.26
• IUPAC Name: 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)C(=O)NCC(C)C)cc1
• InChI: InChI=1S/C26H35N3O5/c1-17(2)15-27-24(31)18(3)29(16-19-9-11-20(34-4)12-10-19)23(30)13-14-28-25(32)21-7-5-6-8-22(21)26(28)33/h5-6,9-12,17-18,21-22H,7-8,13-16H2,1-4H3,(H,27,31)/t18?,21-,22+
• InChIKey: AHTYYWWYPPXKNV-CZAFVFSZSA-N
• XLogP: 2.53
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.58
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132722172) is 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1ccc(CN(C(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)C(C)C(=O)NCC(C)C)cc1.

What is the InChIKey of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is AHTYYWWYPPXKNV-CZAFVFSZSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-17(2)15-27-24(31)18(3)29(16-19-9-11-20(34-4)12-10-19)23(30)13-14-28-25(32)21-7-5-6-8-22(21)26(28)33/h5-6,9-12,17-18,21-22H,7-8,13-16H2,1-4H3,(H,27,31)/t18?,21-,22+.

What are the key properties of 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 469.58 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132722172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).