1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)

C24H38FeN2O14P2+2 — CID 58455036

IUPAC1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)
SMILESCC(N(Cc1cc(CO)c(O)cc1O)C(CO)[C@@H](CO)N(Cc1cc(O)c(CO)cc1O)C(C)P(=O)(O)O)P(=O)(O)O.[Fe+2]
InChIInChI=1S/C24H38N2O14P2.Fe/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31;/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40);/q;+2/t13?,14?,19?,20-;/m1./s1
InChIKeyCWOXCOJBBCPMAE-CYAVNPPASA-N
MW696.36 g/mol
LogP-0.44
Rot. Bonds15

About 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)

1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) (PubChem CID 58455036) has the molecular formula C24H38FeN2O14P2+2 and a molecular weight of 696.36 g/mol. Its IUPAC name is 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+).

Molecular Properties

Compound Name1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)
PubChem CID58455036
Molecular FormulaC24H38FeN2O14P2+2
Molecular Weight696.36 g/mol
Exact Mass696.11
IUPAC Name1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)
SMILESCC(N(Cc1cc(CO)c(O)cc1O)C(CO)[C@@H](CO)N(Cc1cc(O)c(CO)cc1O)C(C)P(=O)(O)O)P(=O)(O)O.[Fe+2]
InChIInChI=1S/C24H38N2O14P2.Fe/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31;/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40);/q;+2/t13?,14?,19?,20-;/m1./s1
InChIKeyCWOXCOJBBCPMAE-CYAVNPPASA-N
XLogP-0.44
TPSA283.38 Ų
H-Bond Donors12
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.36
LogP ≤ 5-0.44
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) with MolForge

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Related Compounds

1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)
CID 58461562
4-ethyl-6-(hydroxymethyl)benzene-1,3-diol
CID 84765393
1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-[1-[hydroxy(oxido)phosphoryl]ethyl]azaniumyl]-1,4-dihydroxybutan-2-yl]azaniumyl]ethyl-hydroxyphosphinate
CID 58461580
4,6-bis(hydroxymethyl)benzene-1,3-diol
CID 66920860
[[(2S)-1,4-dihydroxy-3-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[2-hydroxy-3-(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+);methane
CID 162272442
sodium;[[1,4-dihydroxy-3-[[2-hydroxy-4,6-bis(hydroxymethyl)phenyl]methyl-(phosphonomethyl)amino]butan-2-yl]-[[6-hydroxy-2,3-bis(hydroxymethyl)phenyl]methyl]amino]methylphosphonic acid;iron(2+)
CID 158171207
2,4-bis(hydroxymethyl)-5-propylphenol
CID 20528682
2-[[3-[carboxymethyl-[[2-hydroxy-5-(hydroxymethyl)phenyl]methyl]amino]-1,4-dihydroxybutan-2-yl]-[[2-hydroxy-4-(hydroxymethyl)phenyl]methyl]amino]acetic acid;iron(2+)
CID 58211739
4,6-bis[[bis[(2R)-2-chloropropyl]amino]methyl]benzene-1,3-diol
CID 98505517
[[1-hydroxy-3-[(2-hydroxyphenyl)methyl-(phosphonomethyl)amino]propan-2-yl]-[(2-hydroxyphenyl)methyl]amino]methylphosphonic acid;iron;methane
CID 159191686
2,5-diethyl-4-propan-2-yloxyphenol
CID 162375189
2-chloro-5-(hydroxymethyl)benzene-1,4-diol
CID 55253170

Frequently Asked Questions

What is the IUPAC name of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)?
The IUPAC name of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) (CID 58455036) is 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+).
What is the SMILES notation for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)?
The canonical SMILES for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) is CC(N(Cc1cc(CO)c(O)cc1O)C(CO)[C@@H](CO)N(Cc1cc(O)c(CO)cc1O)C(C)P(=O)(O)O)P(=O)(O)O.[Fe+2].
What is the InChIKey of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)?
The InChIKey is CWOXCOJBBCPMAE-CYAVNPPASA-N. The full InChI is InChI=1S/C24H38N2O14P2.Fe/c1-13(41(35,36)37)25(7-15-3-17(9-27)24(34)6-23(15)33)19(11-29)20(12-30)26(14(2)42(38,39)40)8-16-4-22(32)18(10-28)5-21(16)31;/h3-6,13-14,19-20,27-34H,7-12H2,1-2H3,(H2,35,36,37)(H2,38,39,40);/q;+2/t13?,14?,19?,20-;/m1./s1.
What are the key properties of 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+)?
1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) has a molecular weight of 696.36 g/mol, XLogP of -0.44, 15 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,4-dihydroxy-5-(hydroxymethyl)phenyl]methyl-[(3S)-3-[[2,5-dihydroxy-4-(hydroxymethyl)phenyl]methyl-(1-phosphonoethyl)amino]-1,4-dihydroxybutan-2-yl]amino]ethylphosphonic acid;iron(2+) is sourced from PubChem (CID 58455036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).