ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C39H54N6O9 — CID 68601937

About ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68601937) has the molecular formula C39H54N6O9 and a molecular weight of 750.89 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68601937
• Molecular Formula: C39H54N6O9
• Molecular Weight: 750.89 g/mol
• Exact Mass: 750.40
• IUPAC Name: ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C39H54N6O9/c1-7-52-38(51)44-20-18-43(19-21-44)37(50)28(15-16-33(46)54-39(4,5)6)42-34(47)30-23-32(27-14-13-24(2)22-29(27)41-30)53-25(3)36(49)45-17-9-12-31(45)35(48)40-26-10-8-11-26/h13-14,22-23,25-26,28,31H,7-12,15-21H2,1-6H3,(H,40,48)(H,42,47)/t25-,28+,31+/m1/s1
• InChIKey: DMPJZGJBKSHAGZ-VUAYVDPTSA-N
• XLogP: 3.49
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	750.89
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68601937) is ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(O[C@H](C)C(=O)N3CCC[C@H]3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is DMPJZGJBKSHAGZ-VUAYVDPTSA-N. The full InChI is InChI=1S/C39H54N6O9/c1-7-52-38(51)44-20-18-43(19-21-44)37(50)28(15-16-33(46)54-39(4,5)6)42-34(47)30-23-32(27-14-13-24(2)22-29(27)41-30)53-25(3)36(49)45-17-9-12-31(45)35(48)40-26-10-8-11-26/h13-14,22-23,25-26,28,31H,7-12,15-21H2,1-6H3,(H,40,48)(H,42,47)/t25-,28+,31+/m1/s1.

What are the key properties of ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[[4-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 750.89 g/mol, XLogP of 3.49, 12 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-[(2R)-1-[(2S)-2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]oxy-7-methylquinoline-2-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68601937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).