butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate

C43H60N6O9 — CID 68600039

About butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68600039) has the molecular formula C43H60N6O9 and a molecular weight of 804.99 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68600039
• Molecular Formula: C43H60N6O9
• Molecular Weight: 804.99 g/mol
• Exact Mass: 804.44
• IUPAC Name: butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2CCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NCC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C43H60N6O9/c1-3-4-23-56-43(55)48-21-19-47(20-22-48)42(54)33(16-17-39(51)58-27-31-9-5-6-10-31)46-40(52)35-25-37(32-15-14-29(2)24-34(32)45-35)57-28-38(50)49-18-8-13-36(49)41(53)44-26-30-11-7-12-30/h14-15,24-25,30-31,33,36H,3-13,16-23,26-28H2,1-2H3,(H,44,53)(H,46,52)
• InChIKey: YLMCJIHZIOEXMB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 176.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.99
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate (CID 68600039) is butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2CCCC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NCC3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is YLMCJIHZIOEXMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60N6O9/c1-3-4-23-56-43(55)48-21-19-47(20-22-48)42(54)33(16-17-39(51)58-27-31-9-5-6-10-31)46-40(52)35-25-37(32-15-14-29(2)24-34(32)45-35)57-28-38(50)49-18-8-13-36(49)41(53)44-26-30-11-7-12-30/h14-15,24-25,30-31,33,36H,3-13,16-23,26-28H2,1-2H3,(H,44,53)(H,46,52).

What are the key properties of butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 804.99 g/mol, XLogP of 4.52, 17 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[2-(cyclobutylmethylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(cyclopentylmethoxy)-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).