butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

C36H46N4O8 — CID 68598991

About butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate

butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (PubChem CID 68598991) has the molecular formula C36H46N4O8 and a molecular weight of 662.78 g/mol. Its IUPAC name is butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
• PubChem CID: 68598991
• Molecular Formula: C36H46N4O8
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.33
• IUPAC Name: butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(OCC(=O)OC(C)(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C36H46N4O8/c1-5-6-21-46-35(44)40-19-17-39(18-20-40)34(43)29(16-22-45-24-26-12-8-7-9-13-26)38-33(42)30-23-31(27-14-10-11-15-28(27)37-30)47-25-32(41)48-36(2,3)4/h7-15,23,29H,5-6,16-22,24-25H2,1-4H3,(H,38,42)/t29-/m0/s1
• InChIKey: AEZYKJDQRSKWQB-LJAQVGFWSA-N
• XLogP: 4.74
• TPSA: 136.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate (CID 68598991) is butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)[C@H](CCOCc2ccccc2)NC(=O)c2cc(OCC(=O)OC(C)(C)C)c3ccccc3n2)CC1.

What is the InChIKey of butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?

The InChIKey is AEZYKJDQRSKWQB-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H46N4O8/c1-5-6-21-46-35(44)40-19-17-39(18-20-40)34(43)29(16-22-45-24-26-12-8-7-9-13-26)38-33(42)30-23-31(27-14-10-11-15-28(27)37-30)47-25-32(41)48-36(2,3)4/h7-15,23,29H,5-6,16-22,24-25H2,1-4H3,(H,38,42)/t29-/m0/s1.

What are the key properties of butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate?

butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate has a molecular weight of 662.78 g/mol, XLogP of 4.74, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[(2S)-2-[[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]quinoline-2-carbonyl]amino]-4-phenylmethoxybutanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).