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

C50H86GdN11O37 — CID 24898619

IUPAC2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO.[Gd+3]
InChIInChI=1S/C50H87N11O36.Gd.H2O/c62-18-30(70)47(90)43(86)26(66)9-53-94-22-36(76)60(37(77)23-95-54-10-27(67)44(87)48(91)31(71)19-63)3-1-51-34(74)13-58(16-41(82)83)7-5-57(15-40(80)81)6-8-59(17-42(84)85)14-35(75)52-2-4-61(38(78)24-96-55-11-28(68)45(88)49(92)32(72)20-64)39(79)25-97-56-12-29(69)46(89)50(93)33(73)21-65;;/h9-12,26-33,43-50,62-73,86-93H,1-8,13-25H2,(H,51,74)(H,52,75)(H,80,81)(H,82,83)(H,84,85);;1H2/q;+3;/p-3/b53-9+,54-10+,55-11+,56-12+;;/t26?,27?,28?,29?,30?,31?,32?,33?,43-,44+,45-,46+,47-,48-,49-,50-;;/m1../s1
InChIKeyZAGTXNWDNKRUIH-QDUYYRQWSA-K
MW1590.53 g/mol
LogP-22.99
Rot. Bonds54

About 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (PubChem CID 24898619) has the molecular formula C50H86GdN11O37 and a molecular weight of 1590.53 g/mol. Its IUPAC name is 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate.

Molecular Properties

Compound Name2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
PubChem CID24898619
Molecular FormulaC50H86GdN11O37
Molecular Weight1590.53 g/mol
Exact Mass1590.44
IUPAC Name2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO.[Gd+3]
InChIInChI=1S/C50H87N11O36.Gd.H2O/c62-18-30(70)47(90)43(86)26(66)9-53-94-22-36(76)60(37(77)23-95-54-10-27(67)44(87)48(91)31(71)19-63)3-1-51-34(74)13-58(16-41(82)83)7-5-57(15-40(80)81)6-8-59(17-42(84)85)14-35(75)52-2-4-61(38(78)24-96-55-11-28(68)45(88)49(92)32(72)20-64)39(79)25-97-56-12-29(69)46(89)50(93)33(73)21-65;;/h9-12,26-33,43-50,62-73,86-93H,1-8,13-25H2,(H,51,74)(H,52,75)(H,80,81)(H,82,83)(H,84,85);;1H2/q;+3;/p-3/b53-9+,54-10+,55-11+,56-12+;;/t26?,27?,28?,29?,30?,31?,32?,33?,43-,44+,45-,46+,47-,48-,49-,50-;;/m1../s1
InChIKeyZAGTXNWDNKRUIH-QDUYYRQWSA-K
XLogP-22.99
TPSA785.53 Ų
H-Bond Donors22
H-Bond Acceptors43
Rotatable Bonds54
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001590.53
LogP ≤ 5-22.99
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1043

Computed Properties (RDKit)

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

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

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Related Compounds

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
2-[bis[2-[carboxymethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetic acid
CID 24898620
2-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(Z)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 25065401
2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[2-[(E)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl-[2-[2-[(Z)-[(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 25064788
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
2-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4S)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl-[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3S,4R)-2,3,5,6-tetrahydroxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 24898394
2-[bis[2-[[2-[bis[2-[2-[(E)-[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]oxyethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 25066034
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
2-[carboxylatomethyl(2,3,4,5,6-pentahydroxyhexyl)amino]acetate
CID 4083059
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);dihydrate
CID 155903232
N-(2-aminoethyl)-4-[[(E)-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxymethyl]benzamide
CID 45141491
2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate
CID 140731992

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate (CID 24898619) is 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO)CCN(CC(=O)[O-])CC(=O)NCCN(C(=O)CO/N=C/C(O)[C@@H](O)[C@H](O)C(O)CO)C(=O)CO/N=C/C(O)[C@H](O)[C@H](O)C(O)CO.[Gd+3].
What is the InChIKey of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate?
The InChIKey is ZAGTXNWDNKRUIH-QDUYYRQWSA-K. The full InChI is InChI=1S/C50H87N11O36.Gd.H2O/c62-18-30(70)47(90)43(86)26(66)9-53-94-22-36(76)60(37(77)23-95-54-10-27(67)44(87)48(91)31(71)19-63)3-1-51-34(74)13-58(16-41(82)83)7-5-57(15-40(80)81)6-8-59(17-42(84)85)14-35(75)52-2-4-61(38(78)24-96-55-11-28(68)45(88)49(92)32(72)20-64)39(79)25-97-56-12-29(69)46(89)50(93)33(73)21-65;;/h9-12,26-33,43-50,62-73,86-93H,1-8,13-25H2,(H,51,74)(H,52,75)(H,80,81)(H,82,83)(H,84,85);;1H2/q;+3;/p-3/b53-9+,54-10+,55-11+,56-12+;;/t26?,27?,28?,29?,30?,31?,32?,33?,43-,44+,45-,46+,47-,48-,49-,50-;;/m1../s1.
What are the key properties of 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-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)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate has a molecular weight of 1590.53 g/mol, XLogP of -22.99, 54 rotatable bonds, 22 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxylatomethyl-[2-oxo-2-[2-[[2-[(E)-[(3R,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]-[2-[(E)-[(3S,4R)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate is sourced from PubChem (CID 24898619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).