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

C34H59N7O22 — CID 25063923

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid (PubChem CID 25063923) has the molecular formula C34H59N7O22 and a molecular weight of 917.87 g/mol. Its IUPAC name is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid
• PubChem CID: 25063923
• Molecular Formula: C34H59N7O22
• Molecular Weight: 917.87 g/mol
• Exact Mass: 917.37
• IUPAC Name: 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]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[C@@H](O)[C@@H](O)[C@H](O)CO)CCN(CC(=O)O)CC(=O)NCCOC(=O)CO/N=C/C[C@@H](O)[C@@H](O)[C@H](O)CO
• InChI: InChI=1S/C34H59N7O22/c42-18-24(46)33(58)22(44)1-3-37-62-20-31(56)60-11-5-35-26(48)13-40(16-29(52)53)9-7-39(15-28(50)51)8-10-41(17-30(54)55)14-27(49)36-6-12-61-32(57)21-63-38-4-2-23(45)34(59)25(47)19-43/h3-4,22-25,33-34,42-47,58-59H,1-2,5-21H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55)/b37-3+,38-4+/t22-,23-,24-,25-,33-,34-/m1/s1
• InChIKey: ZJECBLWAKCLSBJ-MEDGMMFESA-N
• XLogP: -8.60
• TPSA: 437.44 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.87
LogP ≤ 5	-8.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

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)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

The IUPAC name of 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid (CID 25063923) is 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]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)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid?

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

The InChIKey is ZJECBLWAKCLSBJ-MEDGMMFESA-N. The full InChI is InChI=1S/C34H59N7O22/c42-18-24(46)33(58)22(44)1-3-37-62-20-31(56)60-11-5-35-26(48)13-40(16-29(52)53)9-7-39(15-28(50)51)8-10-41(17-30(54)55)14-27(49)36-6-12-61-32(57)21-63-38-4-2-23(45)34(59)25(47)19-43/h3-4,22-25,33-34,42-47,58-59H,1-2,5-21H2,(H,35,48)(H,36,49)(H,50,51)(H,52,53)(H,54,55)/b37-3+,38-4+/t22-,23-,24-,25-,33-,34-/m1/s1.

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

2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid has a molecular weight of 917.87 g/mol, XLogP of -8.60, 38 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[2-[(E)-[(3R,4R,5R)-3,4,5,6-tetrahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 25063923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).