butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

C32H44N6O7 — CID 68601926

About butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (PubChem CID 68601926) has the molecular formula C32H44N6O7 and a molecular weight of 624.74 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• PubChem CID: 68601926
• Molecular Formula: C32H44N6O7
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.33
• IUPAC Name: butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC(C)(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C32H44N6O7/c1-5-6-18-44-31(43)37-16-14-36(15-17-37)27(39)20-33-29(41)24-19-26(22-10-7-8-11-23(22)34-24)45-21-28(40)38-13-9-12-25(38)30(42)35-32(2,3)4/h7-8,10-11,19,25H,5-6,9,12-18,20-21H2,1-4H3,(H,33,41)(H,35,42)/t25-/m0/s1
• InChIKey: YYLIJTPNYLLXSN-VWLOTQADSA-N
• XLogP: 2.33
• TPSA: 150.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate (CID 68601926) is butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)CNC(=O)c2cc(OCC(=O)N3CCC[C@H]3C(=O)NC(C)(C)C)c3ccccc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

The InChIKey is YYLIJTPNYLLXSN-VWLOTQADSA-N. The full InChI is InChI=1S/C32H44N6O7/c1-5-6-18-44-31(43)37-16-14-36(15-17-37)27(39)20-33-29(41)24-19-26(22-10-7-8-11-23(22)34-24)45-21-28(40)38-13-9-12-25(38)30(42)35-32(2,3)4/h7-8,10-11,19,25H,5-6,9,12-18,20-21H2,1-4H3,(H,33,41)(H,35,42)/t25-/m0/s1.

What are the key properties of butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate?

butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 2.33, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[(2S)-2-(tert-butylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).