6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane

C27H37F3N4O6 — CID 176555943

About 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane

6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane (PubChem CID 176555943) has the molecular formula C27H37F3N4O6 and a molecular weight of 570.61 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane
• PubChem CID: 176555943
• Molecular Formula: C27H37F3N4O6
• Molecular Weight: 570.61 g/mol
• Exact Mass: 570.27
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane
• SMILES: CC.CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)cc1C(F)(F)F
• InChI: InChI=1S/C25H31F3N4O6.C2H6/c1-15(2)23(31-19(34)6-4-3-5-11-32-21(36)9-10-22(32)37)24(38)29-13-20(35)30-18-8-7-16(14-33)12-17(18)25(26,27)28;1-2/h7-10,12,15,23,33H,3-6,11,13-14H2,1-2H3,(H,29,38)(H,30,35)(H,31,34);1-2H3
• InChIKey: PBFHGWUIHIKCPX-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.61
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane (CID 176555943) is 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane is CC.CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)cc1C(F)(F)F.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane?

The InChIKey is PBFHGWUIHIKCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O6.C2H6/c1-15(2)23(31-19(34)6-4-3-5-11-32-21(36)9-10-22(32)37)24(38)29-13-20(35)30-18-8-7-16(14-33)12-17(18)25(26,27)28;1-2/h7-10,12,15,23,33H,3-6,11,13-14H2,1-2H3,(H,29,38)(H,30,35)(H,31,34);1-2H3.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane?

6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane has a molecular weight of 570.61 g/mol, XLogP of 2.90, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[1-[[2-[4-(hydroxymethyl)-2-(trifluoromethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide;ethane is sourced from PubChem (CID 176555943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).