3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid

C27H35N5O9 — CID 168747554

About 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid

3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid (PubChem CID 168747554) has the molecular formula C27H35N5O9 and a molecular weight of 573.60 g/mol. Its IUPAC name is 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid
• PubChem CID: 168747554
• Molecular Formula: C27H35N5O9
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.24
• IUPAC Name: 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid
• SMILES: CC(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)Nc1ccc(COC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C27H35N5O9/c1-16(28)25(38)29-17(2)26(39)31-20(14-23(35)36)27(40)30-19-9-7-18(8-10-19)15-41-24(37)6-4-3-5-13-32-21(33)11-12-22(32)34/h7-12,16-17,20H,3-6,13-15,28H2,1-2H3,(H,29,38)(H,30,40)(H,31,39)(H,35,36)
• InChIKey: GTMSQDMWVAALCM-UHFFFAOYSA-N
• XLogP: -0.03
• TPSA: 214.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	-0.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid?

The IUPAC name of 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid (CID 168747554) is 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid is CC(N)C(=O)NC(C)C(=O)NC(CC(=O)O)C(=O)Nc1ccc(COC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid?

The InChIKey is GTMSQDMWVAALCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O9/c1-16(28)25(38)29-17(2)26(39)31-20(14-23(35)36)27(40)30-19-9-7-18(8-10-19)15-41-24(37)6-4-3-5-13-32-21(33)11-12-22(32)34/h7-12,16-17,20H,3-6,13-15,28H2,1-2H3,(H,29,38)(H,30,40)(H,31,39)(H,35,36).

What are the key properties of 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid?

3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid has a molecular weight of 573.60 g/mol, XLogP of -0.03, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-aminopropanoylamino)propanoylamino]-4-[4-[6-(2,5-dioxopyrrol-1-yl)hexanoyloxymethyl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 168747554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).