4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid

C20H20N4O9 — CID 134557921

About 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid

4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 134557921) has the molecular formula C20H20N4O9 and a molecular weight of 460.40 g/mol. Its IUPAC name is 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 134557921
• Molecular Formula: C20H20N4O9
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.12
• IUPAC Name: 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)NC(CN1C(=O)C=CC1=O)(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1O
• InChI: InChI=1S/C20H20N4O9/c25-12(1-8-19(32)33)21-20(9-22-13(26)2-3-14(22)27,10-23-15(28)4-5-16(23)29)11-24-17(30)6-7-18(24)31/h2-7,13,26H,1,8-11H2,(H,21,25)(H,32,33)
• InChIKey: GTQFEDKSNRNRHQ-UHFFFAOYSA-N
• XLogP: -2.73
• TPSA: 181.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	-2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid (CID 134557921) is 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid is O=C(O)CCC(=O)NC(CN1C(=O)C=CC1=O)(CN1C(=O)C=CC1=O)CN1C(=O)C=CC1O.

What is the InChIKey of 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid?

The InChIKey is GTQFEDKSNRNRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O9/c25-12(1-8-19(32)33)21-20(9-22-13(26)2-3-14(22)27,10-23-15(28)4-5-16(23)29)11-24-17(30)6-7-18(24)31/h2-7,13,26H,1,8-11H2,(H,21,25)(H,32,33).

What are the key properties of 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid?

4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 460.40 g/mol, XLogP of -2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2,5-dioxopyrrol-1-yl)-2-[(2,5-dioxopyrrol-1-yl)methyl]-3-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)propan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 134557921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).