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

C50H87N11O36 — CID 24898620

IUPAC2-[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
SMILESO=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
InChIInChI=1S/C50H87N11O36/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)/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
InChIKeyYQXBZMYIMRMKQE-XNFZODIXSA-N
MW1418.29 g/mol
LogP-18.16
Rot. Bonds54

About 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

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 (PubChem CID 24898620) has the molecular formula C50H87N11O36 and a molecular weight of 1418.29 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID24898620
Molecular FormulaC50H87N11O36
Molecular Weight1418.29 g/mol
Exact Mass1417.53
IUPAC Name2-[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
SMILESO=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
InChIInChI=1S/C50H87N11O36/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)/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
InChIKeyYQXBZMYIMRMKQE-XNFZODIXSA-N
XLogP-18.16
TPSA745.54 Ų
H-Bond Donors25
H-Bond Acceptors40
Rotatable Bonds54
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001418.29
LogP ≤ 5-18.16
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1040

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-[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 with MolForge

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Related Compounds

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-[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-[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-[[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-[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-[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-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexanoylamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[[2-[bis[2-(2,3,4,5,6-pentahydroxyhexoxyamino)ethyl]amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl]amino]acetic acid
CID 59005250
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-oxo-2-(3-oxopropylamino)ethyl]amino]ethyl]amino]acetic acid
CID 21305876
2-[bis[2-[carboxymethyl-[2-oxo-2-(2-sulfanylethylamino)ethyl]amino]ethyl]amino]acetic acid
CID 5289611
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-(hydroxyamino)ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 135234416

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is YQXBZMYIMRMKQE-XNFZODIXSA-N. The full InChI is InChI=1S/C50H87N11O36/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)/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-[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?
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 has a molecular weight of 1418.29 g/mol, XLogP of -18.16, 54 rotatable bonds, 25 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24898620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).