(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid

C28H30N2O8 — CID 28660319

About (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid

(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (PubChem CID 28660319) has the molecular formula C28H30N2O8 and a molecular weight of 522.55 g/mol. Its IUPAC name is (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

• Compound Name: (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
• PubChem CID: 28660319
• Molecular Formula: C28H30N2O8
• Molecular Weight: 522.55 g/mol
• Exact Mass: 522.20
• IUPAC Name: (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid
• SMILES: CCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1
• InChI: InChI=1S/C28H30N2O8/c1-2-3-4-5-14-36-21-9-7-20(8-10-21)30-26(32)16-22(28(30)35)29(25(31)12-13-27(33)34)17-19-6-11-23-24(15-19)38-18-37-23/h6-13,15,22H,2-5,14,16-18H2,1H3,(H,33,34)/b13-12+/t22-/m0/s1
• InChIKey: ZRVQUTZIPSKQDD-GNNUASRNSA-N
• XLogP: 3.68
• TPSA: 122.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.55
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?

The IUPAC name of (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid (CID 28660319) is (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid.

What is the SMILES notation for (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?

The canonical SMILES for (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is CCCCCCOc1ccc(N2C(=O)C[C@H](N(Cc3ccc4c(c3)OCO4)C(=O)/C=C/C(=O)O)C2=O)cc1.

What is the InChIKey of (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?

The InChIKey is ZRVQUTZIPSKQDD-GNNUASRNSA-N. The full InChI is InChI=1S/C28H30N2O8/c1-2-3-4-5-14-36-21-9-7-20(8-10-21)30-26(32)16-22(28(30)35)29(25(31)12-13-27(33)34)17-19-6-11-23-24(15-19)38-18-37-23/h6-13,15,22H,2-5,14,16-18H2,1H3,(H,33,34)/b13-12+/t22-/m0/s1.

What are the key properties of (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid?

(E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid has a molecular weight of 522.55 g/mol, XLogP of 3.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-[1,3-benzodioxol-5-ylmethyl-[(3S)-1-(4-hexoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 28660319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).