4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane

C30H42N4O9 — CID 170738788

About 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane

4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane (PubChem CID 170738788) has the molecular formula C30H42N4O9 and a molecular weight of 602.69 g/mol. Its IUPAC name is 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane.

Molecular Properties

• Compound Name: 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
• PubChem CID: 170738788
• Molecular Formula: C30H42N4O9
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.30
• IUPAC Name: 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane
• SMILES: CC.CC(C)(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C28H36N4O9.C2H6/c1-28(2,3)27(40)41-17-18-8-10-19(11-9-18)30-22(34)16-29-26(39)20(15-25(37)38)31-21(33)7-5-4-6-14-32-23(35)12-13-24(32)36;1-2/h8-13,20H,4-7,14-17H2,1-3H3,(H,29,39)(H,30,34)(H,31,33)(H,37,38);1-2H3
• InChIKey: OALMGSAFRDTBES-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 188.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	2.30
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane?

The IUPAC name of 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane (CID 170738788) is 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane.

What is the SMILES notation for 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane?

The canonical SMILES for 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane is CC.CC(C)(C)C(=O)OCc1ccc(NC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane?

The InChIKey is OALMGSAFRDTBES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O9.C2H6/c1-28(2,3)27(40)41-17-18-8-10-19(11-9-18)30-22(34)16-29-26(39)20(15-25(37)38)31-21(33)7-5-4-6-14-32-23(35)12-13-24(32)36;1-2/h8-13,20H,4-7,14-17H2,1-3H3,(H,29,39)(H,30,34)(H,31,33)(H,37,38);1-2H3.

What are the key properties of 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane?

4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane has a molecular weight of 602.69 g/mol, XLogP of 2.30, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[4-(2,2-dimethylpropanoyloxymethyl)anilino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid;ethane is sourced from PubChem (CID 170738788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).