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

C54H92GdN9O41 — CID 25064788

IUPAC2-[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
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Gd+3]
InChIInChI=1S/C54H93N9O40.Gd.H2O/c64-22-34(72)51(92)47(88)30(68)13-55-100-26-43(84)96-9-5-62(6-10-97-44(85)27-101-56-14-31(69)48(89)52(93)35(73)23-65)38(76)17-60(20-41(80)81)3-1-59(19-40(78)79)2-4-61(21-42(82)83)18-39(77)63(7-11-98-45(86)28-102-57-15-32(70)49(90)53(94)36(74)24-66)8-12-99-46(87)29-103-58-16-33(71)50(91)54(95)37(75)25-67;;/h13-16,30-37,47-54,64-75,88-95H,1-12,17-29H2,(H,78,79)(H,80,81)(H,82,83);;1H2/q;+3;/p-3/b55-13-,56-14+,57-15-,58-16+;;/t30-,31-,32-,33-,34+,35+,36+,37+,47-,48-,49-,50-,51+,52+,53+,54+;;/m0../s1
InChIKeyUXHMOZMLWCEFPE-PPUSAMBZSA-K
MW1680.60 g/mol
LogP-22.10
Rot. Bonds60

About 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

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 (PubChem CID 25064788) has the molecular formula C54H92GdN9O41 and a molecular weight of 1680.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID25064788
Molecular FormulaC54H92GdN9O41
Molecular Weight1680.60 g/mol
Exact Mass1680.46
IUPAC Name2-[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
SMILESO.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Gd+3]
InChIInChI=1S/C54H93N9O40.Gd.H2O/c64-22-34(72)51(92)47(88)30(68)13-55-100-26-43(84)96-9-5-62(6-10-97-44(85)27-101-56-14-31(69)48(89)52(93)35(73)23-65)38(76)17-60(20-41(80)81)3-1-59(19-40(78)79)2-4-61(21-42(82)83)18-39(77)63(7-11-98-45(86)28-102-57-15-32(70)49(90)53(94)36(74)24-66)8-12-99-46(87)29-103-58-16-33(71)50(91)54(95)37(75)25-67;;/h13-16,30-37,47-54,64-75,88-95H,1-12,17-29H2,(H,78,79)(H,80,81)(H,82,83);;1H2/q;+3;/p-3/b55-13-,56-14+,57-15-,58-16+;;/t30-,31-,32-,33-,34+,35+,36+,37+,47-,48-,49-,50-,51+,52+,53+,54+;;/m0../s1
InChIKeyUXHMOZMLWCEFPE-PPUSAMBZSA-K
XLogP-22.10
TPSA798.39 Ų
H-Bond Donors20
H-Bond Acceptors47
Rotatable Bonds60
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001680.60
LogP ≤ 5-22.10
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1047

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-[(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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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)-2,3,4,5,6-pentahydroxyhexylidene]amino]oxyacetyl]amino]ethylamino]ethyl]amino]ethyl]amino]acetate;gadolinium(3+);hydrate
CID 24897959
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
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-[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-[(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-[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
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842
tetracalcium bis(2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate)
CID 157417440
calcium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;diacetate
CID 163677302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O.O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCN(CC(=O)[O-])CC(=O)N(CCOC(=O)CO/N=C\[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)CCOC(=O)CO/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO.[Gd+3].
What is the InChIKey of 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?
The InChIKey is UXHMOZMLWCEFPE-PPUSAMBZSA-K. The full InChI is InChI=1S/C54H93N9O40.Gd.H2O/c64-22-34(72)51(92)47(88)30(68)13-55-100-26-43(84)96-9-5-62(6-10-97-44(85)27-101-56-14-31(69)48(89)52(93)35(73)23-65)38(76)17-60(20-41(80)81)3-1-59(19-40(78)79)2-4-61(21-42(82)83)18-39(77)63(7-11-98-45(86)28-102-57-15-32(70)49(90)53(94)36(74)24-66)8-12-99-46(87)29-103-58-16-33(71)50(91)54(95)37(75)25-67;;/h13-16,30-37,47-54,64-75,88-95H,1-12,17-29H2,(H,78,79)(H,80,81)(H,82,83);;1H2/q;+3;/p-3/b55-13-,56-14+,57-15-,58-16+;;/t30-,31-,32-,33-,34+,35+,36+,37+,47-,48-,49-,50-,51+,52+,53+,54+;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 1680.60 g/mol, XLogP of -22.10, 60 rotatable bonds, 20 hydrogen bond donors, and 47 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25064788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).