2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate

C24H36N5O11- — CID 153397206

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate (PubChem CID 153397206) has the molecular formula C24H36N5O11- and a molecular weight of 570.58 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
• PubChem CID: 153397206
• Molecular Formula: C24H36N5O11-
• Molecular Weight: 570.58 g/mol
• Exact Mass: 570.24
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate
• SMILES: O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCCCCCN1C(=O)C=CC1=O)CC(=O)O
• InChI: InChI=1S/C24H37N5O11/c30-18(25-7-3-1-2-4-8-29-19(31)5-6-20(29)32)13-26(9-11-27(14-21(33)34)15-22(35)36)10-12-28(16-23(37)38)17-24(39)40/h5-6H,1-4,7-17H2,(H,25,30)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/p-1
• InChIKey: ACKSPTJKUBPKPL-UHFFFAOYSA-M
• XLogP: -3.50
• TPSA: 228.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.58
LogP ≤ 5	-3.50
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-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate (CID 153397206) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate is O=C([O-])CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCCCCCN1C(=O)C=CC1=O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?

The InChIKey is ACKSPTJKUBPKPL-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H37N5O11/c30-18(25-7-3-1-2-4-8-29-19(31)5-6-20(29)32)13-26(9-11-27(14-21(33)34)15-22(35)36)10-12-28(16-23(37)38)17-24(39)40/h5-6H,1-4,7-17H2,(H,25,30)(H,33,34)(H,35,36)(H,37,38)(H,39,40)/p-1.

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate has a molecular weight of 570.58 g/mol, XLogP of -3.50, 23 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetate is sourced from PubChem (CID 153397206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).