(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

C30H29F2NO9 — CID 124523503

IUPAC(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
SMILESO=C(O)[C@@H]1O[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26+,27-,30-/m1/s1
InChIKeyMPXLJVWGRVISEQ-BUJAKCEXSA-N
MW585.56 g/mol
LogP2.80
Rot. Bonds9

About (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

(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 (PubChem CID 124523503) has the molecular formula C30H29F2NO9 and a molecular weight of 585.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID124523503
Molecular FormulaC30H29F2NO9
Molecular Weight585.56 g/mol
Exact Mass585.18
IUPAC Name(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
SMILESO=C(O)[C@@H]1O[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26+,27-,30-/m1/s1
InChIKeyMPXLJVWGRVISEQ-BUJAKCEXSA-N
XLogP2.80
TPSA156.99 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 52.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(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
(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
(2S,4S,6R)-6-[(1S)-1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propoxy]-4-hydroxyoxane-2-carboxylic acid
CID 142148980
[1-(4-fluorophenyl)-3-[1-(4-fluorophenyl)-2-(4-hydroxyphenyl)-4-oxoazetidin-3-yl]propyl] acetate
CID 22252070
(2S,3S,4S,5R,6S)-6-[4-[(3R)-1-(4-ethynylphenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 11192616
(3R)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxyphenyl)azetidin-2-one
CID 54156639
(3R,4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 11101767
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)azetidin-2-one
CID 71316703
(3R,4S)-4-[4-[(2S,3R,4S,5S,6S)-6-acetyl-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-2-one
CID 130290451
(2S,3S,4S,5R,6S)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-1-(2-tritiophenyl)azetidin-2-yl]-2-tritiophenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 45486567
(3S,6S)-6-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-[[(2R)-3,4,5-trihydroxy-3,4-dihydro-2H-pyran-2-yl]oxy]propyl]-4-oxo-1-phenylazetidin-2-yl]-3-hydroxyphenyl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 71072798
1-(4-fluorophenyl)-4-(4-hydroxyphenyl)-3-(3-hydroxy-3-phenylpropyl)azetidin-2-one
CID 69439202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@@H]1O[C@@H](O[C@@H](CC[C@H]2C(=O)N(c3ccc(F)cc3)[C@@H]2c2ccc(O)cc2)c2ccc(F)cc2)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is MPXLJVWGRVISEQ-BUJAKCEXSA-N. The full InChI is InChI=1S/C30H29F2NO9/c31-17-5-1-15(2-6-17)22(41-30-26(37)24(35)25(36)27(42-30)29(39)40)14-13-21-23(16-3-11-20(34)12-4-16)33(28(21)38)19-9-7-18(32)8-10-19/h1-12,21-27,30,34-37H,13-14H2,(H,39,40)/t21-,22+,23-,24+,25+,26+,27-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 585.56 g/mol, XLogP of 2.80, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 124523503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).