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

C32H37N5O8S — CID 68600688

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

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (PubChem CID 68600688) has the molecular formula C32H37N5O8S and a molecular weight of 651.74 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-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-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid
• PubChem CID: 68600688
• Molecular Formula: C32H37N5O8S
• Molecular Weight: 651.74 g/mol
• Exact Mass: 651.24
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-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]3c3cccs3)c3ccccc3n2)CC1
• InChI: InChI=1S/C32H37N5O8S/c1-2-44-32(43)36-16-14-35(15-17-36)31(42)23(11-12-29(39)40)34-30(41)24-19-26(21-7-3-4-8-22(21)33-24)45-20-28(38)37-13-5-9-25(37)27-10-6-18-46-27/h3-4,6-8,10,18-19,23,25H,2,5,9,11-17,20H2,1H3,(H,34,41)(H,39,40)/t23?,25-/m0/s1
• InChIKey: ICXLSBJDBYMFIU-YNMFNDETSA-N
• XLogP: 3.30
• TPSA: 158.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.74
LogP ≤ 5	3.30
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-thiophen-2-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-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid (CID 68600688) is 5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-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-thiophen-2-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-thiophen-2-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]3c3cccs3)c3ccccc3n2)CC1.

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

The InChIKey is ICXLSBJDBYMFIU-YNMFNDETSA-N. The full InChI is InChI=1S/C32H37N5O8S/c1-2-44-32(43)36-16-14-35(15-17-36)31(42)23(11-12-29(39)40)34-30(41)24-19-26(21-7-3-4-8-22(21)33-24)45-20-28(38)37-13-5-9-25(37)27-10-6-18-46-27/h3-4,6-8,10,18-19,23,25H,2,5,9,11-17,20H2,1H3,(H,34,41)(H,39,40)/t23?,25-/m0/s1.

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

5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[4-[2-oxo-2-[(2S)-2-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid has a molecular weight of 651.74 g/mol, XLogP of 3.30, 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-thiophen-2-ylpyrrolidin-1-yl]ethoxy]quinoline-2-carbonyl]amino]pentanoic acid is sourced from PubChem (CID 68600688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).