2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate

C16H27FeN4O8 — CID 167666635

IUPAC2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate
SMILESNCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-].O.[Fe+3]
InChIInChI=1S/C16H28N4O7.Fe.H2O/c17-5-6-18-13(21)7-19(8-14(22)23)11-3-1-2-4-12(11)20(9-15(24)25)10-16(26)27;;/h11-12H,1-10,17H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27);;1H2/q;+3;/p-3/t11-,12-;;/m1../s1
InChIKeyUKNJSYNGCNTIJM-MBORUXJMSA-K
MW459.26 g/mol
LogP-6.60
Rot. Bonds12

About 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate

2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate (PubChem CID 167666635) has the molecular formula C16H27FeN4O8 and a molecular weight of 459.26 g/mol. Its IUPAC name is 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate.

Molecular Properties

Compound Name2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate
PubChem CID167666635
Molecular FormulaC16H27FeN4O8
Molecular Weight459.26 g/mol
Exact Mass459.12
IUPAC Name2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate
SMILESNCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-].O.[Fe+3]
InChIInChI=1S/C16H28N4O7.Fe.H2O/c17-5-6-18-13(21)7-19(8-14(22)23)11-3-1-2-4-12(11)20(9-15(24)25)10-16(26)27;;/h11-12H,1-10,17H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27);;1H2/q;+3;/p-3/t11-,12-;;/m1../s1
InChIKeyUKNJSYNGCNTIJM-MBORUXJMSA-K
XLogP-6.60
TPSA213.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.26
LogP ≤ 5-6.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate?
The IUPAC name of 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate (CID 167666635) is 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate.
What is the SMILES notation for 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate?
The canonical SMILES for 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate is NCCNC(=O)CN(CC(=O)[O-])[C@@H]1CCCC[C@H]1N(CC(=O)[O-])CC(=O)[O-].O.[Fe+3].
What is the InChIKey of 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate?
The InChIKey is UKNJSYNGCNTIJM-MBORUXJMSA-K. The full InChI is InChI=1S/C16H28N4O7.Fe.H2O/c17-5-6-18-13(21)7-19(8-14(22)23)11-3-1-2-4-12(11)20(9-15(24)25)10-16(26)27;;/h11-12H,1-10,17H2,(H,18,21)(H,22,23)(H,24,25)(H,26,27);;1H2/q;+3;/p-3/t11-,12-;;/m1../s1.
What are the key properties of 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate?
2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate has a molecular weight of 459.26 g/mol, XLogP of -6.60, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminoethylamino)-2-oxoethyl]-[(1R,2R)-2-[bis(carboxylatomethyl)amino]cyclohexyl]amino]acetate;iron(3+);hydrate is sourced from PubChem (CID 167666635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).