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

C32H39N3O4 — CID 100590046

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

(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100590046) has the molecular formula C32H39N3O4 and a molecular weight of 529.68 g/mol. Its IUPAC name is (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100590046
• Molecular Formula: C32H39N3O4
• Molecular Weight: 529.68 g/mol
• Exact Mass: 529.29
• IUPAC Name: (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O
• InChI: InChI=1S/C32H39N3O4/c1-3-4-19-33-30(37)28(21-24-13-6-5-7-14-24)35(22-25-15-9-8-12-23(25)2)29(36)18-20-34-31(38)26-16-10-11-17-27(26)32(34)39/h5-15,26-28H,3-4,16-22H2,1-2H3,(H,33,37)/t26-,27+,28-/m0/s1
• InChIKey: PIXQEVHRYQMFEC-IARZGTGTSA-N
• XLogP: 4.19
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.68
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide (CID 100590046) is (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide.

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

The canonical SMILES for (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1C)C(=O)CCN1C(=O)[C@H]2CC=CC[C@H]2C1=O.

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

The InChIKey is PIXQEVHRYQMFEC-IARZGTGTSA-N. The full InChI is InChI=1S/C32H39N3O4/c1-3-4-19-33-30(37)28(21-24-13-6-5-7-14-24)35(22-25-15-9-8-12-23(25)2)29(36)18-20-34-31(38)26-16-10-11-17-27(26)32(34)39/h5-15,26-28H,3-4,16-22H2,1-2H3,(H,33,37)/t26-,27+,28-/m0/s1.

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

(2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 529.68 g/mol, XLogP of 4.19, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl-[(2-methylphenyl)methyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100590046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).