4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

C31H37N7O10 — CID 68599625

About 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid

4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 68599625) has the molecular formula C31H37N7O10 and a molecular weight of 667.68 g/mol. Its IUPAC name is 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
• PubChem CID: 68599625
• Molecular Formula: C31H37N7O10
• Molecular Weight: 667.68 g/mol
• Exact Mass: 667.26
• IUPAC Name: 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-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)N3CCC4(CC3)NC(=O)NC4=O)c3ccccc3n2)CC1
• InChI: InChI=1S/C31H37N7O10/c1-2-47-30(46)38-15-13-37(14-16-38)27(43)21(7-8-25(40)41)33-26(42)22-17-23(19-5-3-4-6-20(19)32-22)48-18-24(39)36-11-9-31(10-12-36)28(44)34-29(45)35-31/h3-6,17,21H,2,7-16,18H2,1H3,(H,33,42)(H,40,41)(H2,34,35,44,45)
• InChIKey: XDIQAUUEADQJGW-UHFFFAOYSA-N
• XLogP: 0.08
• TPSA: 216.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	667.68
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The IUPAC name of 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 68599625) is 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

What is the SMILES notation for 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The canonical SMILES for 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-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)N3CCC4(CC3)NC(=O)NC4=O)c3ccccc3n2)CC1.

What is the InChIKey of 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

The InChIKey is XDIQAUUEADQJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N7O10/c1-2-47-30(46)38-15-13-37(14-16-38)27(43)21(7-8-25(40)41)33-26(42)22-17-23(19-5-3-4-6-20(19)32-22)48-18-24(39)36-11-9-31(10-12-36)28(44)34-29(45)35-31/h3-6,17,21H,2,7-16,18H2,1H3,(H,33,42)(H,40,41)(H2,34,35,44,45).

What are the key properties of 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?

4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 667.68 g/mol, XLogP of 0.08, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2,4-dioxo-1,3,8-triazaspiro[4.5]decan-8-yl)-2-oxoethoxy]quinoline-2-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 68599625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).