(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one

C36H46FNO7S — CID 25001225

IUPAC(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C36H46FNO7S/c1-46(44,45)23-5-3-2-4-6-26-9-17-31(18-10-26)38-34(29-11-7-27(8-12-29)21-22-36(43,24-39)25-40)32(35(38)42)19-20-33(41)28-13-15-30(37)16-14-28/h7-18,32-34,39-41,43H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1
InChIKeyKRBWIVYVJWQIOE-OUYGKKDFSA-N
MW655.83 g/mol
LogP4.84
Rot. Bonds18

About (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one

(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one (PubChem CID 25001225) has the molecular formula C36H46FNO7S and a molecular weight of 655.83 g/mol. Its IUPAC name is (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one
PubChem CID25001225
Molecular FormulaC36H46FNO7S
Molecular Weight655.83 g/mol
Exact Mass655.30
IUPAC Name(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one
SMILESCS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C36H46FNO7S/c1-46(44,45)23-5-3-2-4-6-26-9-17-31(18-10-26)38-34(29-11-7-27(8-12-29)21-22-36(43,24-39)25-40)32(35(38)42)19-20-33(41)28-13-15-30(37)16-14-28/h7-18,32-34,39-41,43H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1
InChIKeyKRBWIVYVJWQIOE-OUYGKKDFSA-N
XLogP4.84
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500655.83
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one (CID 25001225) is (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one is CS(=O)(=O)CCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1.
What is the InChIKey of (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one?
The InChIKey is KRBWIVYVJWQIOE-OUYGKKDFSA-N. The full InChI is InChI=1S/C36H46FNO7S/c1-46(44,45)23-5-3-2-4-6-26-9-17-31(18-10-26)38-34(29-11-7-27(8-12-29)21-22-36(43,24-39)25-40)32(35(38)42)19-20-33(41)28-13-15-30(37)16-14-28/h7-18,32-34,39-41,43H,2-6,19-25H2,1H3/t32-,33+,34-/m1/s1.
What are the key properties of (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one?
(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one has a molecular weight of 655.83 g/mol, XLogP of 4.84, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(6-methylsulfonylhexyl)phenyl]azetidin-2-one is sourced from PubChem (CID 25001225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).