butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate

C42H58N6O10 — CID 68600895

About butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 68600895) has the molecular formula C42H58N6O10 and a molecular weight of 806.96 g/mol. Its IUPAC name is butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 68600895
• Molecular Formula: C42H58N6O10
• Molecular Weight: 806.96 g/mol
• Exact Mass: 806.42
• IUPAC Name: butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2(CC)COC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C42H58N6O10/c1-4-6-21-56-41(54)47-19-17-46(18-20-47)40(53)31(14-15-37(50)58-27-42(5-2)25-55-26-42)45-38(51)33-23-35(30-13-12-28(3)22-32(30)44-33)57-24-36(49)48-16-8-11-34(48)39(52)43-29-9-7-10-29/h12-13,22-23,29,31,34H,4-11,14-21,24-27H2,1-3H3,(H,43,52)(H,45,51)
• InChIKey: ISEGEXXTBTYKGY-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 186.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.96
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 68600895) is butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OCC2(CC)COC2)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)NC3CCC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is ISEGEXXTBTYKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N6O10/c1-4-6-21-56-41(54)47-19-17-46(18-20-47)40(53)31(14-15-37(50)58-27-42(5-2)25-55-26-42)45-38(51)33-23-35(30-13-12-28(3)22-32(30)44-33)57-24-36(49)48-16-8-11-34(48)39(52)43-29-9-7-10-29/h12-13,22-23,29,31,34H,4-11,14-21,24-27H2,1-3H3,(H,43,52)(H,45,51).

What are the key properties of butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 806.96 g/mol, XLogP of 3.51, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[[4-[2-[2-(cyclobutylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-[(3-ethyloxetan-3-yl)methoxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 68600895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).