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

C26H35N3O4 — CID 132717893

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132717893) has the molecular formula C26H35N3O4 and a molecular weight of 453.58 g/mol. Its IUPAC name is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 132717893
• Molecular Formula: C26H35N3O4
• Molecular Weight: 453.58 g/mol
• Exact Mass: 453.26
• IUPAC Name: 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(C)C(=O)NCC(C)C
• InChI: InChI=1S/C26H35N3O4/c1-17(2)15-27-24(31)19(4)29(16-20-10-6-5-9-18(20)3)23(30)13-14-28-25(32)21-11-7-8-12-22(21)26(28)33/h5-10,17,19,21-22H,11-16H2,1-4H3,(H,27,31)/t19?,21-,22+
• InChIKey: GBRLRCZQWAJGCT-XDNSSPFJSA-N
• XLogP: 2.83
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.58
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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

The IUPAC name of 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 132717893) is 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

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

The canonical SMILES for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccccc1CN(C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O)C(C)C(=O)NCC(C)C.

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

The InChIKey is GBRLRCZQWAJGCT-XDNSSPFJSA-N. The full InChI is InChI=1S/C26H35N3O4/c1-17(2)15-27-24(31)19(4)29(16-20-10-6-5-9-18(20)3)23(30)13-14-28-25(32)21-11-7-8-12-22(21)26(28)33/h5-10,17,19,21-22H,11-16H2,1-4H3,(H,27,31)/t19?,21-,22+.

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

2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 453.58 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132717893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).