2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid

C21H35N5O10 — CID 118016859

About 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid (PubChem CID 118016859) has the molecular formula C21H35N5O10 and a molecular weight of 517.54 g/mol. Its IUPAC name is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid
• PubChem CID: 118016859
• Molecular Formula: C21H35N5O10
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.24
• IUPAC Name: 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid
• SMILES: CCCN(CCN(CCN(CCNCC(=O)ON1C(=O)CCC1=O)CC(=O)O)CC(=O)O)CC(=O)O
• InChI: InChI=1S/C21H35N5O10/c1-2-6-23(13-18(29)30)8-10-25(15-20(33)34)11-9-24(14-19(31)32)7-5-22-12-21(35)36-26-16(27)3-4-17(26)28/h22H,2-15H2,1H3,(H,29,30)(H,31,32)(H,33,34)
• InChIKey: HBNZRGBZXXQECO-UHFFFAOYSA-N
• XLogP: -2.25
• TPSA: 197.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	-2.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid?

The IUPAC name of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid (CID 118016859) is 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid.

What is the SMILES notation for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid?

The canonical SMILES for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid is CCCN(CCN(CCN(CCNCC(=O)ON1C(=O)CCC1=O)CC(=O)O)CC(=O)O)CC(=O)O.

What is the InChIKey of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid?

The InChIKey is HBNZRGBZXXQECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O10/c1-2-6-23(13-18(29)30)8-10-25(15-20(33)34)11-9-24(14-19(31)32)7-5-22-12-21(35)36-26-16(27)3-4-17(26)28/h22H,2-15H2,1H3,(H,29,30)(H,31,32)(H,33,34).

What are the key properties of 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid?

2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid has a molecular weight of 517.54 g/mol, XLogP of -2.25, 20 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[carboxymethyl-[2-[carboxymethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]ethyl]amino]ethyl-propylamino]acetic acid is sourced from PubChem (CID 118016859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).