ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate

C41H57N7O10 — CID 68602735

About ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68602735) has the molecular formula C41H57N7O10 and a molecular weight of 807.95 g/mol. Its IUPAC name is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68602735
• Molecular Formula: C41H57N7O10
• Molecular Weight: 807.95 g/mol
• Exact Mass: 807.42
• IUPAC Name: ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)CN2CCOCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C41H57N7O10/c1-4-56-41(54)47-17-15-46(16-18-47)40(53)31(12-13-37(50)58-28(3)25-45-19-21-55-22-20-45)44-38(51)33-24-35(30-11-10-27(2)23-32(30)43-33)57-26-36(49)48-14-6-9-34(48)39(52)42-29-7-5-8-29/h10-11,23-24,28-29,31,34H,4-9,12-22,25-26H2,1-3H3,(H,42,52)(H,44,51)
• InChIKey: REVAMXWIIWAKRU-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 189.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.95
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate (CID 68602735) is ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)CN2CCOCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is REVAMXWIIWAKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57N7O10/c1-4-56-41(54)47-17-15-46(16-18-47)40(53)31(12-13-37(50)58-28(3)25-45-19-21-55-22-20-45)44-38(51)33-24-35(30-11-10-27(2)23-32(30)43-33)57-26-36(49)48-14-6-9-34(48)39(52)42-29-7-5-8-29/h10-11,23-24,28-29,31,34H,4-9,12-22,25-26H2,1-3H3,(H,42,52)(H,44,51).

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

ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 807.95 g/mol, XLogP of 2.02, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(1-morpholin-4-ylpropan-2-yloxy)-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68602735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).