5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

C33H38N6O8 — CID 68598044

About 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (PubChem CID 68598044) has the molecular formula C33H38N6O8 and a molecular weight of 646.70 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
• PubChem CID: 68598044
• Molecular Formula: C33H38N6O8
• Molecular Weight: 646.70 g/mol
• Exact Mass: 646.28
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccncc3)c3ccccc3n2)CC1
• InChI: InChI=1S/C33H38N6O8/c1-2-46-33(45)38-18-16-37(17-19-38)32(44)25(9-10-30(41)42)36-31(43)26-20-28(23-6-3-4-7-24(23)35-26)47-21-29(40)39-15-5-8-27(39)22-11-13-34-14-12-22/h3-4,6-7,11-14,20,25,27H,2,5,8-10,15-19,21H2,1H3,(H,36,43)(H,41,42)/t25?,27-/m0/s1
• InChIKey: JMRCVONXSVBMOX-GPNIZQGCSA-N
• XLogP: 2.64
• TPSA: 171.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.70
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (CID 68598044) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCC[C@H]3c3ccncc3)c3ccccc3n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

The InChIKey is JMRCVONXSVBMOX-GPNIZQGCSA-N. The full InChI is InChI=1S/C33H38N6O8/c1-2-46-33(45)38-18-16-37(17-19-38)32(44)25(9-10-30(41)42)36-31(43)26-20-28(23-6-3-4-7-24(23)35-26)47-21-29(40)39-15-5-8-27(39)22-11-13-34-14-12-22/h3-4,6-7,11-14,20,25,27H,2,5,8-10,15-19,21H2,1H3,(H,36,43)(H,41,42)/t25?,27-/m0/s1.

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid has a molecular weight of 646.70 g/mol, XLogP of 2.64, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-pyridin-4-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68598044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).