5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

C34H45N7O10 — CID 68598095

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 68598095) has the molecular formula C34H45N7O10 and a molecular weight of 711.77 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• PubChem CID: 68598095
• Molecular Formula: C34H45N7O10
• Molecular Weight: 711.77 g/mol
• Exact Mass: 711.32
• IUPAC Name: 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c3ccccc3n2)CC1
• InChI: InChI=1S/C34H45N7O10/c1-2-50-34(48)41-15-13-40(14-16-41)33(47)26(7-8-31(44)45)36-32(46)27-21-28(24-5-3-4-6-25(24)35-27)51-23-30(43)38-11-9-37(10-12-38)22-29(42)39-17-19-49-20-18-39/h3-6,21,26H,2,7-20,22-23H2,1H3,(H,36,46)(H,44,45)
• InChIKey: PENLQDPUUBVVBS-UHFFFAOYSA-N
• XLogP: -0.12
• TPSA: 191.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.77
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid (CID 68598095) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(OCC(=O)N3CCN(CC(=O)N4CCOCC4)CC3)c3ccccc3n2)CC1.

What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

The InChIKey is PENLQDPUUBVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N7O10/c1-2-50-34(48)41-15-13-40(14-16-41)33(47)26(7-8-31(44)45)36-32(46)27-21-28(24-5-3-4-6-25(24)35-27)51-23-30(43)38-11-9-37(10-12-38)22-29(42)39-17-19-49-20-18-39/h3-6,21,26H,2,7-20,22-23H2,1H3,(H,36,46)(H,44,45).

What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid?

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid has a molecular weight of 711.77 g/mol, XLogP of -0.12, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[4-[2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 68598095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).