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

C34H42FNO7S — CID 25001224

IUPAC(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(4-methylsulfonylbutyl)phenyl]azetidin-2-one
SMILESCS(=O)(=O)CCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H42FNO7S/c1-44(42,43)21-3-2-4-24-7-15-29(16-8-24)36-32(27-9-5-25(6-10-27)19-20-34(41,22-37)23-38)30(33(36)40)17-18-31(39)26-11-13-28(35)14-12-26/h5-16,30-32,37-39,41H,2-4,17-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyOCBMMCANINUMBE-YKILCQELSA-N
MW627.77 g/mol
LogP4.06
Rot. Bonds16

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

(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(4-methylsulfonylbutyl)phenyl]azetidin-2-one (PubChem CID 25001224) has the molecular formula C34H42FNO7S and a molecular weight of 627.77 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-(4-methylsulfonylbutyl)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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one
PubChem CID25001224
Molecular FormulaC34H42FNO7S
Molecular Weight627.77 g/mol
Exact Mass627.27
IUPAC Name(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(4-methylsulfonylbutyl)phenyl]azetidin-2-one
SMILESCS(=O)(=O)CCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H42FNO7S/c1-44(42,43)21-3-2-4-24-7-15-29(16-8-24)36-32(27-9-5-25(6-10-27)19-20-34(41,22-37)23-38)30(33(36)40)17-18-31(39)26-11-13-28(35)14-12-26/h5-16,30-32,37-39,41H,2-4,17-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyOCBMMCANINUMBE-YKILCQELSA-N
XLogP4.06
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.77
LogP ≤ 54.06
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-(4-methylsulfonylbutyl)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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one (CID 25001224) is (3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(4-methylsulfonylbutyl)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-(4-methylsulfonylbutyl)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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one is CS(=O)(=O)CCCCc1ccc(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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one?
The InChIKey is OCBMMCANINUMBE-YKILCQELSA-N. The full InChI is InChI=1S/C34H42FNO7S/c1-44(42,43)21-3-2-4-24-7-15-29(16-8-24)36-32(27-9-5-25(6-10-27)19-20-34(41,22-37)23-38)30(33(36)40)17-18-31(39)26-11-13-28(35)14-12-26/h5-16,30-32,37-39,41H,2-4,17-23H2,1H3/t30-,31+,32-/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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one?
(3R,4S)-4-[4-[3,4-dihydroxy-3-(hydroxymethyl)butyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-(4-methylsulfonylbutyl)phenyl]azetidin-2-one has a molecular weight of 627.77 g/mol, XLogP of 4.06, 16 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-(4-methylsulfonylbutyl)phenyl]azetidin-2-one is sourced from PubChem (CID 25001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).