1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

C34H52N4O6 — CID 171833856

About 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide

1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (PubChem CID 171833856) has the molecular formula C34H52N4O6 and a molecular weight of 612.81 g/mol. Its IUPAC name is 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

Molecular Properties

• Compound Name: 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• PubChem CID: 171833856
• Molecular Formula: C34H52N4O6
• Molecular Weight: 612.81 g/mol
• Exact Mass: 612.39
• IUPAC Name: 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide
• SMILES: CCC(=O)CC(CC)Cc1ccc(NC(=O)CNC(=O)C2(C(=O)NCCCCCN3C(=O)C(C(C)C)CC3O)CCC2)cc1
• InChI: InChI=1S/C34H52N4O6/c1-5-24(20-27(39)6-2)19-25-11-13-26(14-12-25)37-29(40)22-36-33(44)34(15-10-16-34)32(43)35-17-8-7-9-18-38-30(41)21-28(23(3)4)31(38)42/h11-14,23-24,28,30,41H,5-10,15-22H2,1-4H3,(H,35,43)(H,36,44)(H,37,40)
• InChIKey: VKGOQZZXTKUQLR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 144.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.81
LogP ≤ 5	3.96
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The IUPAC name of 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide (CID 171833856) is 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide.

What is the SMILES notation for 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The canonical SMILES for 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is CCC(=O)CC(CC)Cc1ccc(NC(=O)CNC(=O)C2(C(=O)NCCCCCN3C(=O)C(C(C)C)CC3O)CCC2)cc1.

What is the InChIKey of 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

The InChIKey is VKGOQZZXTKUQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N4O6/c1-5-24(20-27(39)6-2)19-25-11-13-26(14-12-25)37-29(40)22-36-33(44)34(15-10-16-34)32(43)35-17-8-7-9-18-38-30(41)21-28(23(3)4)31(38)42/h11-14,23-24,28,30,41H,5-10,15-22H2,1-4H3,(H,35,43)(H,36,44)(H,37,40).

What are the key properties of 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide?

1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide has a molecular weight of 612.81 g/mol, XLogP of 3.96, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N'-[2-[4-(2-ethyl-4-oxohexyl)anilino]-2-oxoethyl]-1-N-[5-(5-hydroxy-2-oxo-3-propan-2-ylpyrrolidin-1-yl)pentyl]cyclobutane-1,1-dicarboxamide is sourced from PubChem (CID 171833856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).