2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid

C34H59N7O24 — CID 25065604

About 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 25065604) has the molecular formula C34H59N7O24 and a molecular weight of 949.87 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 25065604
• Molecular Formula: C34H59N7O24
• Molecular Weight: 949.87 g/mol
• Exact Mass: 949.36
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid
• SMILES: O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(CC(=O)O)CC(=O)NCCOC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C34H59N7O24/c42-16-22(46)33(60)31(58)20(44)9-37-64-18-29(56)62-7-1-35-24(48)11-40(14-27(52)53)5-3-39(13-26(50)51)4-6-41(15-28(54)55)12-25(49)36-2-8-63-30(57)19-65-38-10-21(45)32(59)34(61)23(47)17-43/h9-10,20-23,31-34,42-47,58-61H,1-8,11-19H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55)/b37-9+,38-10+/t20-,21-,22-,23-,31-,32-,33-,34-/m1/s1
• InChIKey: ZONDRXNRITUKDH-XFDWIDRUSA-N
• XLogP: -10.66
• TPSA: 477.90 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 38
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.87
LogP ≤ 5	-10.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid (CID 25065604) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid.

What is the SMILES notation for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

The canonical SMILES for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid is O=C(O)CN(CCN(CC(=O)O)CC(=O)NCCOC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)CCN(CC(=O)O)CC(=O)NCCOC(=O)CO/N=C/[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

The InChIKey is ZONDRXNRITUKDH-XFDWIDRUSA-N. The full InChI is InChI=1S/C34H59N7O24/c42-16-22(46)33(60)31(58)20(44)9-37-64-18-29(56)62-7-1-35-24(48)11-40(14-27(52)53)5-3-39(13-26(50)51)4-6-41(15-28(54)55)12-25(49)36-2-8-63-30(57)19-65-38-10-21(45)32(59)34(61)23(47)17-43/h9-10,20-23,31-34,42-47,58-61H,1-8,11-19H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55)/b37-9+,38-10+/t20-,21-,22-,23-,31-,32-,33-,34-/m1/s1.

What are the key properties of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 949.87 g/mol, XLogP of -10.66, 38 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 25065604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).