(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one

C48H47FN2O8S — CID 69224969

IUPAC(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2OCc2ccccc2)N1c1ccc(CCc2cncs2)cc1
InChIInChI=1S/C48H47FN2O8S/c49-35-15-12-31(13-16-35)40(53)22-21-39-43(51(48(39)57)36-17-9-29(10-18-36)11-19-37-25-50-28-60-37)38-20-14-33(24-41(38)58-27-30-5-2-1-3-6-30)32-7-4-8-34(23-32)47-46(56)45(55)44(54)42(26-52)59-47/h1-10,12-18,20,23-25,28,39-40,42-47,52-56H,11,19,21-22,26-27H2/t39-,40+,42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyLXDSNJGQKPADAC-SCDIPXJBSA-N
MW830.98 g/mol
LogP7.05
Rot. Bonds15

About (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one

(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one (PubChem CID 69224969) has the molecular formula C48H47FN2O8S and a molecular weight of 830.98 g/mol. Its IUPAC name is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one
PubChem CID69224969
Molecular FormulaC48H47FN2O8S
Molecular Weight830.98 g/mol
Exact Mass830.30
IUPAC Name(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one
SMILESO=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2OCc2ccccc2)N1c1ccc(CCc2cncs2)cc1
InChIInChI=1S/C48H47FN2O8S/c49-35-15-12-31(13-16-35)40(53)22-21-39-43(51(48(39)57)36-17-9-29(10-18-36)11-19-37-25-50-28-60-37)38-20-14-33(24-41(38)58-27-30-5-2-1-3-6-30)32-7-4-8-34(23-32)47-46(56)45(55)44(54)42(26-52)59-47/h1-10,12-18,20,23-25,28,39-40,42-47,52-56H,11,19,21-22,26-27H2/t39-,40+,42-,43-,44-,45+,46+,47+/m1/s1
InChIKeyLXDSNJGQKPADAC-SCDIPXJBSA-N
XLogP7.05
TPSA152.81 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 57.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one?
The IUPAC name of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one (CID 69224969) is (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one.
What is the SMILES notation for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one?
The canonical SMILES for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one is O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(-c3cccc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)c3)cc2OCc2ccccc2)N1c1ccc(CCc2cncs2)cc1.
What is the InChIKey of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one?
The InChIKey is LXDSNJGQKPADAC-SCDIPXJBSA-N. The full InChI is InChI=1S/C48H47FN2O8S/c49-35-15-12-31(13-16-35)40(53)22-21-39-43(51(48(39)57)36-17-9-29(10-18-36)11-19-37-25-50-28-60-37)38-20-14-33(24-41(38)58-27-30-5-2-1-3-6-30)32-7-4-8-34(23-32)47-46(56)45(55)44(54)42(26-52)59-47/h1-10,12-18,20,23-25,28,39-40,42-47,52-56H,11,19,21-22,26-27H2/t39-,40+,42-,43-,44-,45+,46+,47+/m1/s1.
What are the key properties of (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one?
(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one has a molecular weight of 830.98 g/mol, XLogP of 7.05, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-[2-phenylmethoxy-4-[3-[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]phenyl]-1-[4-[2-(1,3-thiazol-5-yl)ethyl]phenyl]azetidin-2-one is sourced from PubChem (CID 69224969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).