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

C24H37N5O11 — CID 146322802

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

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 146322802) has the molecular formula C24H37N5O11 and a molecular weight of 571.58 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]acetic acid.

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]acetic acid
• PubChem CID: 146322802
• Molecular Formula: C24H37N5O11
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.25
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• 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)
• InChIKey: ACKSPTJKUBPKPL-UHFFFAOYSA-N
• XLogP: -2.17
• TPSA: 225.40 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 23
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	-2.17
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

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]acetic acid?

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]acetic acid (CID 146322802) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

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]acetic acid?

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]acetic acid 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]acetic acid?

The InChIKey is ACKSPTJKUBPKPL-UHFFFAOYSA-N. 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).

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]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[6-(2,5-dioxopyrrol-1-yl)hexylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 571.58 g/mol, XLogP of -2.17, 23 rotatable bonds, 5 hydrogen bond donors, and 10 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]acetic acid is sourced from PubChem (CID 146322802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).