[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

C38H35FNO5PS — CID 89278178

IUPAC[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(-c2ccc([C@@H]3[C@@H](CCC[C@@H](O)c4ccc(F)cc4)CC(=S)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H35FNO5PS/c39-31-16-9-28(10-17-31)35(41)8-4-7-30-24-37(47)40(32-18-11-26(12-19-32)25-5-2-1-3-6-25)38(30)34-22-15-29(23-36(34)42)27-13-20-33(21-14-27)46(43,44)45/h1-3,5-6,9-23,30,35,38,41-42H,4,7-8,24H2,(H2,43,44,45)/t30-,35+,38-/m0/s1
InChIKeyWIIVSXRCHNUEEV-LBWRERMESA-N
MW667.74 g/mol
LogP8.47
Rot. Bonds10

About [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid

[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (PubChem CID 89278178) has the molecular formula C38H35FNO5PS and a molecular weight of 667.74 g/mol. Its IUPAC name is [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.

Molecular Properties

Compound Name[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
PubChem CID89278178
Molecular FormulaC38H35FNO5PS
Molecular Weight667.74 g/mol
Exact Mass667.20
IUPAC Name[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid
SMILESO=P(O)(O)c1ccc(-c2ccc([C@@H]3[C@@H](CCC[C@@H](O)c4ccc(F)cc4)CC(=S)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1
InChIInChI=1S/C38H35FNO5PS/c39-31-16-9-28(10-17-31)35(41)8-4-7-30-24-37(47)40(32-18-11-26(12-19-32)25-5-2-1-3-6-25)38(30)34-22-15-29(23-36(34)42)27-13-20-33(21-14-27)46(43,44)45/h1-3,5-6,9-23,30,35,38,41-42H,4,7-8,24H2,(H2,43,44,45)/t30-,35+,38-/m0/s1
InChIKeyWIIVSXRCHNUEEV-LBWRERMESA-N
XLogP8.47
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.74
LogP ≤ 58.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The IUPAC name of [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid (CID 89278178) is [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid.
What is the SMILES notation for [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The canonical SMILES for [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is O=P(O)(O)c1ccc(-c2ccc([C@@H]3[C@@H](CCC[C@@H](O)c4ccc(F)cc4)CC(=S)N3c3ccc(-c4ccccc4)cc3)c(O)c2)cc1.
What is the InChIKey of [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
The InChIKey is WIIVSXRCHNUEEV-LBWRERMESA-N. The full InChI is InChI=1S/C38H35FNO5PS/c39-31-16-9-28(10-17-31)35(41)8-4-7-30-24-37(47)40(32-18-11-26(12-19-32)25-5-2-1-3-6-25)38(30)34-22-15-29(23-36(34)42)27-13-20-33(21-14-27)46(43,44)45/h1-3,5-6,9-23,30,35,38,41-42H,4,7-8,24H2,(H2,43,44,45)/t30-,35+,38-/m0/s1.
What are the key properties of [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid?
[4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid has a molecular weight of 667.74 g/mol, XLogP of 8.47, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S,3S)-3-[(4R)-4-(4-fluorophenyl)-4-hydroxybutyl]-1-(4-phenylphenyl)-5-sulfanylidenepyrrolidin-2-yl]-3-hydroxyphenyl]phenyl]phosphonic acid is sourced from PubChem (CID 89278178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).