2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

C27H33N3O5 — CID 132944614

About 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide

2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (PubChem CID 132944614) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

Molecular Properties

• Compound Name: 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
• PubChem CID: 132944614
• Molecular Formula: C27H33N3O5
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.24
• IUPAC Name: 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
• SMILES: CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O
• InChI: InChI=1S/C27H33N3O5/c1-4-16-28-25(32)23(5-2)30(18-19-12-14-20(35-3)15-13-19)24(31)11-8-17-29-26(33)21-9-6-7-10-22(21)27(29)34/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32)
• InChIKey: ALTPAAKVLXPFPD-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The IUPAC name of 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide (CID 132944614) is 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide.

What is the SMILES notation for 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The canonical SMILES for 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is CCCNC(=O)C(CC)N(Cc1ccc(OC)cc1)C(=O)CCCN1C(=O)c2ccccc2C1=O.

What is the InChIKey of 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?

The InChIKey is ALTPAAKVLXPFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-16-28-25(32)23(5-2)30(18-19-12-14-20(35-3)15-13-19)24(31)11-8-17-29-26(33)21-9-6-7-10-22(21)27(29)34/h6-7,9-10,12-15,23H,4-5,8,11,16-18H2,1-3H3,(H,28,32).

What are the key properties of 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide?

2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide has a molecular weight of 479.58 g/mol, XLogP of 3.40, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,3-dioxoisoindol-2-yl)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide is sourced from PubChem (CID 132944614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).