[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid

C28H43N2O11P — CID 123685847

IUPAC[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid
SMILESCCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C28H43N2O11P/c1-5-28(4,13-15-38-19-26(34)41-30-24(32)10-11-25(30)33)40-16-12-27(2,3)39-17-14-29-23(31)18-21-6-8-22(9-7-21)20-42(35,36)37/h6-11,32-33H,5,12-20H2,1-4H3,(H,29,31)(H2,35,36,37)
InChIKeyYPMGDFPOXMGQLD-UHFFFAOYSA-N
MW614.63 g/mol
LogP2.67
Rot. Bonds19

About [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid

[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid (PubChem CID 123685847) has the molecular formula C28H43N2O11P and a molecular weight of 614.63 g/mol. Its IUPAC name is [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid.

Molecular Properties

Compound Name[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid
PubChem CID123685847
Molecular FormulaC28H43N2O11P
Molecular Weight614.63 g/mol
Exact Mass614.26
IUPAC Name[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid
SMILESCCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(CP(=O)(O)O)cc1
InChIInChI=1S/C28H43N2O11P/c1-5-28(4,13-15-38-19-26(34)41-30-24(32)10-11-25(30)33)40-16-12-27(2,3)39-17-14-29-23(31)18-21-6-8-22(9-7-21)20-42(35,36)37/h6-11,32-33H,5,12-20H2,1-4H3,(H,29,31)(H2,35,36,37)
InChIKeyYPMGDFPOXMGQLD-UHFFFAOYSA-N
XLogP2.67
TPSA186.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.63
LogP ≤ 52.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?
The IUPAC name of [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid (CID 123685847) is [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid.
What is the SMILES notation for [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?
The canonical SMILES for [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid is CCC(C)(CCOCC(=O)On1c(O)ccc1O)OCCC(C)(C)OCCNC(=O)Cc1ccc(CP(=O)(O)O)cc1.
What is the InChIKey of [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?
The InChIKey is YPMGDFPOXMGQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N2O11P/c1-5-28(4,13-15-38-19-26(34)41-30-24(32)10-11-25(30)33)40-16-12-27(2,3)39-17-14-29-23(31)18-21-6-8-22(9-7-21)20-42(35,36)37/h6-11,32-33H,5,12-20H2,1-4H3,(H,29,31)(H2,35,36,37).
What are the key properties of [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid?
[4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid has a molecular weight of 614.63 g/mol, XLogP of 2.67, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[4-[1-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethoxy]-3-methylpentan-3-yl]oxy-2-methylbutan-2-yl]oxyethylamino]-2-oxoethyl]phenyl]methylphosphonic acid is sourced from PubChem (CID 123685847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).