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

C35H46N6O9 — CID 68601640

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

4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68601640) has the molecular formula C35H46N6O9 and a molecular weight of 694.79 g/mol. Its IUPAC name is 4-[[4-[2-[2-(cyclopentylcarbamoyl)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-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68601640
• Molecular Formula: C35H46N6O9
• Molecular Weight: 694.79 g/mol
• Exact Mass: 694.33
• IUPAC Name: 4-[[4-[2-[2-(cyclopentylcarbamoyl)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)NC3CCCC3)c3ccc(C)cc3n2)CC1
• InChI: InChI=1S/C35H46N6O9/c1-3-49-35(48)40-17-15-39(16-18-40)34(47)25(12-13-31(43)44)38-32(45)27-20-29(24-11-10-22(2)19-26(24)37-27)50-21-30(42)41-14-6-9-28(41)33(46)36-23-7-4-5-8-23/h10-11,19-20,23,25,28H,3-9,12-18,21H2,1-2H3,(H,36,46)(H,38,45)(H,43,44)
• InChIKey: DJKFOXMNBDSOFN-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.79
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[2-(cyclopentylcarbamoyl)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-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68601640) is 4-[[4-[2-[2-(cyclopentylcarbamoyl)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-(cyclopentylcarbamoyl)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-(cyclopentylcarbamoyl)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)NC3CCCC3)c3ccc(C)cc3n2)CC1.

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

The InChIKey is DJKFOXMNBDSOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O9/c1-3-49-35(48)40-17-15-39(16-18-40)34(47)25(12-13-31(43)44)38-32(45)27-20-29(24-11-10-22(2)19-26(24)37-27)50-21-30(42)41-14-6-9-28(41)33(46)36-23-7-4-5-8-23/h10-11,19-20,23,25,28H,3-9,12-18,21H2,1-2H3,(H,36,46)(H,38,45)(H,43,44).

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

4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 694.79 g/mol, XLogP of 2.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[2-(cyclopentylcarbamoyl)pyrrolidin-1-yl]-2-oxoethoxy]-7-methylquinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68601640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).