4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C35H44F2N6O9 — CID 68600825

About 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68600825) has the molecular formula C35H44F2N6O9 and a molecular weight of 730.77 g/mol. Its IUPAC name is 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68600825
• Molecular Formula: C35H44F2N6O9
• Molecular Weight: 730.77 g/mol
• Exact Mass: 730.31
• IUPAC Name: 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)N3CCC(F)(F)CC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H44F2N6O9/c1-3-51-34(50)42-17-15-41(16-18-42)32(48)24(8-9-30(45)46)39-31(47)26-20-28(23-7-6-22(2)19-25(23)38-26)52-21-29(44)43-12-4-5-27(43)33(49)40-13-10-35(36,37)11-14-40/h6-7,19-20,24,27H,3-5,8-18,21H2,1-2H3,(H,39,47)(H,45,46)
• InChIKey: VTBRWDFFPRRHSQ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 178.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.77
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68600825) is 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCCC3C(=O)N3CCC(F)(F)CC3)c3ccc(C)cc3n2)CC1.

What is the InChIKey of 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is VTBRWDFFPRRHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N6O9/c1-3-51-34(50)42-17-15-41(16-18-42)32(48)24(8-9-30(45)46)39-31(47)26-20-28(23-7-6-22(2)19-25(23)38-26)52-21-29(44)43-12-4-5-27(43)33(49)40-13-10-35(36,37)11-14-40/h6-7,19-20,24,27H,3-5,8-18,21H2,1-2H3,(H,39,47)(H,45,46).

What are the key properties of 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 730.77 g/mol, XLogP of 2.43, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[2-(4,4-difluoropiperidine-1-carbonyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68600825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).