[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid

C38H61N2O6P — CID 10349530

IUPAC[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCCc2ncc(C)c(OC)c2C)cc1
InChIInChI=1S/C38H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(41)40-34(26-28-47(42,43)44)29-33-21-23-35(24-22-33)46-27-25-36-32(3)38(45-4)31(2)30-39-36/h12-13,21-24,30,34H,5-11,14-20,25-29H2,1-4H3,(H,40,41)(H2,42,43,44)/b13-12-/t34-/m1/s1
InChIKeyDPXZVDFRYZZJSX-SMRGPCJZSA-N
MW672.89 g/mol
LogP8.96
Rot. Bonds26

About [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid

[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid (PubChem CID 10349530) has the molecular formula C38H61N2O6P and a molecular weight of 672.89 g/mol. Its IUPAC name is [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid.

Molecular Properties

Compound Name[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid
PubChem CID10349530
Molecular FormulaC38H61N2O6P
Molecular Weight672.89 g/mol
Exact Mass672.43
IUPAC Name[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCCc2ncc(C)c(OC)c2C)cc1
InChIInChI=1S/C38H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(41)40-34(26-28-47(42,43)44)29-33-21-23-35(24-22-33)46-27-25-36-32(3)38(45-4)31(2)30-39-36/h12-13,21-24,30,34H,5-11,14-20,25-29H2,1-4H3,(H,40,41)(H2,42,43,44)/b13-12-/t34-/m1/s1
InChIKeyDPXZVDFRYZZJSX-SMRGPCJZSA-N
XLogP8.96
TPSA117.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.89
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(hexadecanoylamino)-3-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]propanoic acid
CID 68793705
ethoxy-[(E,3R)-3-(hexadecanoylamino)-4-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]but-1-enyl]phosphinic acid
CID 89304942
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-iodophenyl)propyl]phosphonic acid
CID 11342338
(Z)-N-[(2S)-1-[4-[(3-methoxyphenyl)methoxy]phenyl]-3-phosphonatopropan-2-yl]octadec-9-enamide
CID 58788007
[(2R)-2-[[(Z)-heptadec-8-enoyl]amino]-3-(4-phenylphenyl)propyl]phosphonic acid
CID 11376163
[(2S)-2-[[(Z)-octadec-9-enoyl]amino]-3-[4-(pyridin-2-ylmethoxy)phenyl]propyl] hydrogen phosphate
CID 171321035
[(2R,3S)-3-(hexadecanoylamino)-2-hydroxy-4-[4-[(4-methoxy-3-methylphenyl)methoxy]phenyl]butyl]phosphonic acid
CID 53316597
N-[(2R)-4-diethoxyphosphoryl-1-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methoxy]phenyl]pentan-2-yl]acetamide
CID 89021599
[(2R)-2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 11527042
[2-[[(Z)-octadec-9-enoyl]amino]-3-(4-phenylphenyl)propyl] dihydrogen phosphate
CID 58787948
[(2R)-3-(4-iodophenyl)-2-[[(Z)-octadec-9-enoyl]amino]propyl] phosphate
CID 58787917
N-ethyl-1-(4-methoxy-3,5-dimethyl-2-pyridinyl)octan-2-amine
CID 115843933

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid?
The IUPAC name of [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid (CID 10349530) is [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid.
What is the SMILES notation for [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid?
The canonical SMILES for [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid is CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCP(=O)(O)O)Cc1ccc(OCCc2ncc(C)c(OC)c2C)cc1.
What is the InChIKey of [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid?
The InChIKey is DPXZVDFRYZZJSX-SMRGPCJZSA-N. The full InChI is InChI=1S/C38H61N2O6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-37(41)40-34(26-28-47(42,43)44)29-33-21-23-35(24-22-33)46-27-25-36-32(3)38(45-4)31(2)30-39-36/h12-13,21-24,30,34H,5-11,14-20,25-29H2,1-4H3,(H,40,41)(H2,42,43,44)/b13-12-/t34-/m1/s1.
What are the key properties of [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid?
[(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid has a molecular weight of 672.89 g/mol, XLogP of 8.96, 26 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-4-[4-[2-(4-methoxy-3,5-dimethyl-2-pyridinyl)ethoxy]phenyl]-3-[[(Z)-octadec-9-enoyl]amino]butyl]phosphonic acid is sourced from PubChem (CID 10349530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).