4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

C22H31N7O10 — CID 126589713

About 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid

4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (PubChem CID 126589713) has the molecular formula C22H31N7O10 and a molecular weight of 553.53 g/mol. Its IUPAC name is 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• PubChem CID: 126589713
• Molecular Formula: C22H31N7O10
• Molecular Weight: 553.53 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid
• SMILES: NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C22H31N7O10/c23-14(30)9-24-16(32)10-25-17(33)11-26-18(34)12-27-22(39)13(8-21(37)38)28-15(31)4-2-1-3-7-29-19(35)5-6-20(29)36/h5-6,13H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,28,31)(H,37,38)
• InChIKey: CCLKPHDGXPAEBC-UHFFFAOYSA-N
• XLogP: -4.62
• TPSA: 263.27 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.53
LogP ≤ 5	-4.62
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid (CID 126589713) is 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C(CC(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O.

What is the InChIKey of 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

The InChIKey is CCLKPHDGXPAEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N7O10/c23-14(30)9-24-16(32)10-25-17(33)11-26-18(34)12-27-22(39)13(8-21(37)38)28-15(31)4-2-1-3-7-29-19(35)5-6-20(29)36/h5-6,13H,1-4,7-12H2,(H2,23,30)(H,24,32)(H,25,33)(H,26,34)(H,27,39)(H,28,31)(H,37,38).

What are the key properties of 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid?

4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid has a molecular weight of 553.53 g/mol, XLogP of -4.62, 18 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-4-oxobutanoic acid is sourced from PubChem (CID 126589713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).