4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C30H38N6O9 — CID 68602902

About 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68602902) has the molecular formula C30H38N6O9 and a molecular weight of 626.67 g/mol. Its IUPAC name is 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68602902
• Molecular Formula: C30H38N6O9
• Molecular Weight: 626.67 g/mol
• Exact Mass: 626.27
• IUPAC Name: 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-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)N3CCNC(=O)C3(C)C)c3ccccc3n2)CC1
• InChI: InChI=1S/C30H38N6O9/c1-4-44-29(43)35-15-13-34(14-16-35)27(41)21(9-10-25(38)39)33-26(40)22-17-23(19-7-5-6-8-20(19)32-22)45-18-24(37)36-12-11-31-28(42)30(36,2)3/h5-8,17,21H,4,9-16,18H2,1-3H3,(H,31,42)(H,33,40)(H,38,39)
• InChIKey: FVXKZFXIDDQSFB-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 187.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.67
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68602902) is 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-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)N3CCNC(=O)C3(C)C)c3ccccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is FVXKZFXIDDQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N6O9/c1-4-44-29(43)35-15-13-34(14-16-35)27(41)21(9-10-25(38)39)33-26(40)22-17-23(19-7-5-6-8-20(19)32-22)45-18-24(37)36-12-11-31-28(42)30(36,2)3/h5-8,17,21H,4,9-16,18H2,1-3H3,(H,31,42)(H,33,40)(H,38,39).

What are the key properties of 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 626.67 g/mol, XLogP of 0.61, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68602902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).