ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

C36H47FN6O9 — CID 68601219

About ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68601219) has the molecular formula C36H47FN6O9 and a molecular weight of 726.80 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68601219
• Molecular Formula: C36H47FN6O9
• Molecular Weight: 726.80 g/mol
• Exact Mass: 726.34
• IUPAC Name: ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)c2cc(F)c(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1
• InChI: InChI=1S/C36H47FN6O9/c1-4-50-32(45)12-11-26(35(48)41-14-16-42(17-15-41)36(49)51-5-2)40-33(46)28-20-30(24-19-25(37)22(3)18-27(24)39-28)52-21-31(44)43-13-7-10-29(43)34(47)38-23-8-6-9-23/h18-20,23,26,29H,4-17,21H2,1-3H3,(H,38,47)(H,40,46)/t26-,29-/m0/s1
• InChIKey: NHBDIBFRBOMPGE-WNJJXGMVSA-N
• XLogP: 2.46
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	726.80
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate (CID 68601219) is ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)CC[C@H](NC(=O)c1cc(OCC(=O)N2CCC[C@H]2C(=O)NC2CCC2)c2cc(F)c(C)cc2n1)C(=O)N1CCN(C(=O)OCC)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is NHBDIBFRBOMPGE-WNJJXGMVSA-N. The full InChI is InChI=1S/C36H47FN6O9/c1-4-50-32(45)12-11-26(35(48)41-14-16-42(17-15-41)36(49)51-5-2)40-33(46)28-20-30(24-19-25(37)22(3)18-27(24)39-28)52-21-31(44)43-13-7-10-29(43)34(47)38-23-8-6-9-23/h18-20,23,26,29H,4-17,21H2,1-3H3,(H,38,47)(H,40,46)/t26-,29-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 726.80 g/mol, XLogP of 2.46, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[[4-[2-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-6-fluoro-7-methylquinoline-2-carbonyl]amino]-5-ethoxy-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).