(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

C31H31F2NO7 — CID 58632746

IUPAC(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Cc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H31F2NO7/c32-20-10-6-17(7-11-20)2-1-3-23-25(34(30(23)38)22-14-12-21(33)13-15-22)19-8-4-18(5-9-19)16-24-26(35)27(36)28(37)29(41-24)31(39)40/h4-15,23-29,35-37H,1-3,16H2,(H,39,40)/t23-,24+,25-,26+,27-,28+,29+/m1/s1
InChIKeyRFSXMWREOVZCKL-MCGYGMFZSA-N
MW567.59 g/mol
LogP3.17
Rot. Bonds9

About (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 58632746) has the molecular formula C31H31F2NO7 and a molecular weight of 567.59 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID58632746
Molecular FormulaC31H31F2NO7
Molecular Weight567.59 g/mol
Exact Mass567.21
IUPAC Name(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESO=C(O)[C@H]1O[C@@H](Cc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H31F2NO7/c32-20-10-6-17(7-11-20)2-1-3-23-25(34(30(23)38)22-14-12-21(33)13-15-22)19-8-4-18(5-9-19)16-24-26(35)27(36)28(37)29(41-24)31(39)40/h4-15,23-29,35-37H,1-3,16H2,(H,39,40)/t23-,24+,25-,26+,27-,28+,29+/m1/s1
InChIKeyRFSXMWREOVZCKL-MCGYGMFZSA-N
XLogP3.17
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572679
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-[4-[[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 69352585
(3R,4S)-1-(4-fluorophenyl)-3-[3-(4-propylphenyl)propyl]-4-[4-[[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 71160778
3-[3-(4-fluorophenyl)propyl]-1-(4-hydroxyphenyl)-4-[4-[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]phenyl]azetidin-2-one
CID 23572729
[3,4,5-triacetyloxy-6-[[4-[3-[3-(4-fluorophenyl)propyl]-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]phenyl]methyl]oxan-2-yl]methyl acetate
CID 23572748
4-[(3R,4S)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-oxo-4-[4-[[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]benzoic acid
CID 58632740
(2R,3S,4S,5S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[(2S,3R)-1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 124523503
(4R)-6-[4-[3-[3-[(5R)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy-3-(4-fluorophenyl)propyl]-1-(4-fluorophenyl)-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 143511829
ethyl 2-methyl-2-[4-[3-[3-(4-methylphenyl)propyl]-2-oxo-4-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]phenyl]azetidin-1-yl]phenoxy]propanoate
CID 23572764
(3R,4S)-1,4-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)butyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 59141820
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 58632746) is (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(O)[C@H]1O[C@@H](Cc2ccc([C@@H]3[C@@H](CCCc4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is RFSXMWREOVZCKL-MCGYGMFZSA-N. The full InChI is InChI=1S/C31H31F2NO7/c32-20-10-6-17(7-11-20)2-1-3-23-25(34(30(23)38)22-14-12-21(33)13-15-22)19-8-4-18(5-9-19)16-24-26(35)27(36)28(37)29(41-24)31(39)40/h4-15,23-29,35-37H,1-3,16H2,(H,39,40)/t23-,24+,25-,26+,27-,28+,29+/m1/s1.
What are the key properties of (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 567.59 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-6-[[4-[(2S,3R)-1-(4-fluorophenyl)-3-[3-(4-fluorophenyl)propyl]-4-oxoazetidin-2-yl]phenyl]methyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 58632746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).