[[(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

C23H38FeN2O12P2+2 — CID 162272442

IUPAC[[(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
SMILESC.O=P(O)(O)CN(Cc1cccc(CO)c1O)C(CO)[C@@H](CO)N(Cc1cccc(CO)c1O)CP(=O)(O)O.[Fe+2]
InChIInChI=1S/C22H34N2O12P2.CH4.Fe/c25-9-17-5-1-3-15(21(17)29)7-23(13-37(31,32)33)19(11-27)20(12-28)24(14-38(34,35)36)8-16-4-2-6-18(10-26)22(16)30;;/h1-6,19-20,25-30H,7-14H2,(H2,31,32,33)(H2,34,35,36);1H4;/q;;+2/t19-,20?;;/m1../s1
InChIKeyYMNSVHVSJXKWKC-XGGJCEHPSA-N
MW652.35 g/mol
LogP0.01
Rot. Bonds15

About [[(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

[[(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 (PubChem CID 162272442) has the molecular formula C23H38FeN2O12P2+2 and a molecular weight of 652.35 g/mol. Its IUPAC name is [[(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.

Molecular Properties

Compound Name[[(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
PubChem CID162272442
Molecular FormulaC23H38FeN2O12P2+2
Molecular Weight652.35 g/mol
Exact Mass652.12
IUPAC Name[[(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
SMILESC.O=P(O)(O)CN(Cc1cccc(CO)c1O)C(CO)[C@@H](CO)N(Cc1cccc(CO)c1O)CP(=O)(O)O.[Fe+2]
InChIInChI=1S/C22H34N2O12P2.CH4.Fe/c25-9-17-5-1-3-15(21(17)29)7-23(13-37(31,32)33)19(11-27)20(12-28)24(14-38(34,35)36)8-16-4-2-6-18(10-26)22(16)30;;/h1-6,19-20,25-30H,7-14H2,(H2,31,32,33)(H2,34,35,36);1H4;/q;;+2/t19-,20?;;/m1../s1
InChIKeyYMNSVHVSJXKWKC-XGGJCEHPSA-N
XLogP0.01
TPSA242.92 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.35
LogP ≤ 50.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(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?
The IUPAC name of [[(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) is [[(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.
What is the SMILES notation for [[(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?
The canonical SMILES for [[(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 is C.O=P(O)(O)CN(Cc1cccc(CO)c1O)C(CO)[C@@H](CO)N(Cc1cccc(CO)c1O)CP(=O)(O)O.[Fe+2].
What is the InChIKey of [[(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?
The InChIKey is YMNSVHVSJXKWKC-XGGJCEHPSA-N. The full InChI is InChI=1S/C22H34N2O12P2.CH4.Fe/c25-9-17-5-1-3-15(21(17)29)7-23(13-37(31,32)33)19(11-27)20(12-28)24(14-38(34,35)36)8-16-4-2-6-18(10-26)22(16)30;;/h1-6,19-20,25-30H,7-14H2,(H2,31,32,33)(H2,34,35,36);1H4;/q;;+2/t19-,20?;;/m1../s1.
What are the key properties of [[(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?
[[(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 has a molecular weight of 652.35 g/mol, XLogP of 0.01, 15 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(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 is sourced from PubChem (CID 162272442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).