[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid

C35H57N2O7P — CID 24882594

IUPAC[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIInChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/m0/s1
InChIKeyLRFVSHVAQRCXJH-WEZIJMHWSA-N
MW648.82 g/mol
LogP7.33
Rot. Bonds24

About [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid

[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid (PubChem CID 24882594) has the molecular formula C35H57N2O7P and a molecular weight of 648.82 g/mol. Its IUPAC name is [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid.

Molecular Properties

Compound Name[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid
PubChem CID24882594
Molecular FormulaC35H57N2O7P
Molecular Weight648.82 g/mol
Exact Mass648.39
IUPAC Name[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid
SMILESCCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O
InChIInChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/m0/s1
InChIKeyLRFVSHVAQRCXJH-WEZIJMHWSA-N
XLogP7.33
TPSA138.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.82
LogP ≤ 57.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid?
The IUPAC name of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid (CID 24882594) is [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid.
What is the SMILES notation for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid?
The canonical SMILES for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(OCc2ncc(C)c(OC)c2C)cc1)[C@@H](O)CP(=O)(O)O.
What is the InChIKey of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid?
The InChIKey is LRFVSHVAQRCXJH-WEZIJMHWSA-N. The full InChI is InChI=1S/C35H57N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-34(39)37-31(33(38)26-45(40,41)42)23-29-19-21-30(22-20-29)44-25-32-28(3)35(43-4)27(2)24-36-32/h19-22,24,31,33,38H,5-18,23,25-26H2,1-4H3,(H,37,39)(H2,40,41,42)/t31-,33-/m0/s1.
What are the key properties of [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid?
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid has a molecular weight of 648.82 g/mol, XLogP of 7.33, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]butyl]phosphonic acid is sourced from PubChem (CID 24882594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).