ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

C34H45FN6O9 — CID 68598757

About ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68598757) has the molecular formula C34H45FN6O9 and a molecular weight of 700.77 g/mol. Its IUPAC name is ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68598757
• Molecular Formula: C34H45FN6O9
• Molecular Weight: 700.77 g/mol
• Exact Mass: 700.32
• IUPAC Name: ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(F)ccc12
• InChI: InChI=1S/C34H45FN6O9/c1-4-13-36-32(45)27-8-7-14-41(27)29(42)21-50-28-20-26(37-25-19-22(35)9-10-23(25)28)31(44)38-24(11-12-30(43)48-5-2)33(46)39-15-17-40(18-16-39)34(47)49-6-3/h9-10,19-20,24,27H,4-8,11-18,21H2,1-3H3,(H,36,45)(H,38,44)/t24-,27-/m0/s1
• InChIKey: QVHDJDVCQPNIQJ-IGKIAQTJSA-N
• XLogP: 2.01
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.77
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68598757) is ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is CCCNC(=O)[C@@H]1CCCN1C(=O)COc1cc(C(=O)N[C@@H](CCC(=O)OCC)C(=O)N2CCN(C(=O)OCC)CC2)nc2cc(F)ccc12.

What is the InChIKey of ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is QVHDJDVCQPNIQJ-IGKIAQTJSA-N. The full InChI is InChI=1S/C34H45FN6O9/c1-4-13-36-32(45)27-8-7-14-41(27)29(42)21-50-28-20-26(37-25-19-22(35)9-10-23(25)28)31(44)38-24(11-12-30(43)48-5-2)33(46)39-15-17-40(18-16-39)34(47)49-6-3/h9-10,19-20,24,27H,4-8,11-18,21H2,1-3H3,(H,36,45)(H,38,44)/t24-,27-/m0/s1.

What are the key properties of ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 700.77 g/mol, XLogP of 2.01, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-5-ethoxy-2-[[7-fluoro-4-[2-oxo-2-[(2S)-2-(propylcarbamoyl)pyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68598757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).