2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)

C26H32F9N5O17 — CID 171364390

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid) (PubChem CID 171364390) has the molecular formula C26H32F9N5O17 and a molecular weight of 857.54 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 171364390
• Molecular Formula: C26H32F9N5O17
• Molecular Weight: 857.54 g/mol
• Exact Mass: 857.16
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O
• InChI: InChI=1S/C20H29N5O11.3C2HF3O2/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-22(5-7-23(10-17(29)30)11-18(31)32)6-8-24(12-19(33)34)13-20(35)36;3*3-2(4,5)1(6)7/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36);3*(H,6,7)
• InChIKey: GMIKOHRUTPXHMO-UHFFFAOYSA-N
• XLogP: -1.83
• TPSA: 337.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.54
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid) (CID 171364390) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)NCCN1C(=O)C=CC1=O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is GMIKOHRUTPXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O11.3C2HF3O2/c26-14(21-3-4-25-15(27)1-2-16(25)28)9-22(5-7-23(10-17(29)30)11-18(31)32)6-8-24(12-19(33)34)13-20(35)36;3*3-2(4,5)1(6)7/h1-2H,3-13H2,(H,21,26)(H,29,30)(H,31,32)(H,33,34)(H,35,36);3*(H,6,7).

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid)?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 857.54 g/mol, XLogP of -1.83, 19 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171364390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).