[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate

C27H29N3O8 — CID 10142891

About [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate

[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate (PubChem CID 10142891) has the molecular formula C27H29N3O8 and a molecular weight of 523.54 g/mol. Its IUPAC name is [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate.

Molecular Properties

• Compound Name: [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate
• PubChem CID: 10142891
• Molecular Formula: C27H29N3O8
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate
• SMILES: COc1ccc([C@H](CC(=O)NOC(C)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC1CCCC1
• InChI: InChI=1S/C27H29N3O8/c1-15(31)28-20-10-6-9-19-25(20)27(35)30(26(19)34)21(14-24(33)29-38-16(2)32)17-11-12-22(36-3)23(13-17)37-18-7-4-5-8-18/h6,9-13,18,21H,4-5,7-8,14H2,1-3H3,(H,28,31)(H,29,33)/t21-/m0/s1
• InChIKey: ZAABALBAIOCABM-NRFANRHFSA-N
• XLogP: 3.30
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate?

The IUPAC name of [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate (CID 10142891) is [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate.

What is the SMILES notation for [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate?

The canonical SMILES for [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate is COc1ccc([C@H](CC(=O)NOC(C)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)cc1OC1CCCC1.

What is the InChIKey of [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate?

The InChIKey is ZAABALBAIOCABM-NRFANRHFSA-N. The full InChI is InChI=1S/C27H29N3O8/c1-15(31)28-20-10-6-9-19-25(20)27(35)30(26(19)34)21(14-24(33)29-38-16(2)32)17-11-12-22(36-3)23(13-17)37-18-7-4-5-8-18/h6,9-13,18,21H,4-5,7-8,14H2,1-3H3,(H,28,31)(H,29,33)/t21-/m0/s1.

What are the key properties of [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate?

[[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate has a molecular weight of 523.54 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-cyclopentyloxy-4-methoxyphenyl)propanoyl]amino] acetate is sourced from PubChem (CID 10142891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).