2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

C34H60GdN9O23 — CID 24897959

About 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate

2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (PubChem CID 24897959) has the molecular formula C34H60GdN9O23 and a molecular weight of 1120.14 g/mol. Its IUPAC name is 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

Molecular Properties

• Compound Name: 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• PubChem CID: 24897959
• Molecular Formula: C34H60GdN9O23
• Molecular Weight: 1120.14 g/mol
• Exact Mass: 1120.30
• IUPAC Name: 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
• SMILES: O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/[C@H](O)[C@H](O)C(O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/[C@H](O)[C@H](O)C(O)C(O)CO.[Gd+3]
• InChI: InChI=1S/C34H61N9O22.Gd.H2O/c44-16-22(48)33(62)31(60)20(46)9-39-64-18-26(52)37-3-1-35-24(50)11-42(14-29(56)57)7-5-41(13-28(54)55)6-8-43(15-30(58)59)12-25(51)36-2-4-38-27(53)19-65-40-10-21(47)32(61)34(63)23(49)17-45;;/h9-10,20-23,31-34,44-49,60-63H,1-8,11-19H2,(H,35,50)(H,36,51)(H,37,52)(H,38,53)(H,54,55)(H,56,57)(H,58,59);;1H2/q;+3;/p-3/b39-9+,40-10+;;/t20-,21-,22?,23?,31-,32-,33?,34?;;/m0../s1
• InChIKey: USCFIFATJVNHDM-LWXQKIJFSA-K
• XLogP: -16.34
• TPSA: 523.49 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 27
• Rotatable Bonds: 38
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1120.14
LogP ≤ 5	-16.34
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	27

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-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (CID 24897959) is 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

What is the SMILES notation for 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The canonical SMILES for 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/[C@H](O)[C@H](O)C(O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCNC(=O)CO/N=C/[C@H](O)[C@H](O)C(O)C(O)CO.[Gd+3].

What is the InChIKey of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

The InChIKey is USCFIFATJVNHDM-LWXQKIJFSA-K. The full InChI is InChI=1S/C34H61N9O22.Gd.H2O/c44-16-22(48)33(62)31(60)20(46)9-39-64-18-26(52)37-3-1-35-24(50)11-42(14-29(56)57)7-5-41(13-28(54)55)6-8-43(15-30(58)59)12-25(51)36-2-4-38-27(53)19-65-40-10-21(47)32(61)34(63)23(49)17-45;;/h9-10,20-23,31-34,44-49,60-63H,1-8,11-19H2,(H,35,50)(H,36,51)(H,37,52)(H,38,53)(H,54,55)(H,56,57)(H,58,59);;1H2/q;+3;/p-3/b39-9+,40-10+;;/t20-,21-,22?,23?,31-,32-,33?,34?;;/m0../s1.

What are the key properties of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?

2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate has a molecular weight of 1120.14 g/mol, XLogP of -16.34, 38 rotatable bonds, 14 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(2S,3S)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is sourced from PubChem (CID 24897959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).