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

C37H45FN2O10S — CID 15952589

IUPAC(2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C37H45FN2O10S/c1-39(51(2,48)49)21-3-4-22-7-16-27(17-8-22)40-31(28(36(40)45)18-19-29(41)24-12-14-26(38)15-13-24)25-10-5-23(6-11-25)9-20-30-32(42)33(43)34(44)35(50-30)37(46)47/h5-8,10-17,28-35,41-44H,3-4,9,18-21H2,1-2H3,(H,46,47)/t28-,29+,30?,31-,32+,33-,34+,35+/m1/s1
InChIKeyOUHYTDIHKRUXGT-YFADMUQLSA-N
MW728.84 g/mol
LogP2.73
Rot. Bonds15

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

(2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 15952589) has the molecular formula C37H45FN2O10S and a molecular weight of 728.84 g/mol. Its IUPAC name is (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
PubChem CID15952589
Molecular FormulaC37H45FN2O10S
Molecular Weight728.84 g/mol
Exact Mass728.28
IUPAC Name(2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILESCN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C37H45FN2O10S/c1-39(51(2,48)49)21-3-4-22-7-16-27(17-8-22)40-31(28(36(40)45)18-19-29(41)24-12-14-26(38)15-13-24)25-10-5-23(6-11-25)9-20-30-32(42)33(43)34(44)35(50-30)37(46)47/h5-8,10-17,28-35,41-44H,3-4,9,18-21H2,1-2H3,(H,46,47)/t28-,29+,30?,31-,32+,33-,34+,35+/m1/s1
InChIKeyOUHYTDIHKRUXGT-YFADMUQLSA-N
XLogP2.73
TPSA185.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500728.84
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 15952589) is (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is CN(CCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCC3O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]3O)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
The InChIKey is OUHYTDIHKRUXGT-YFADMUQLSA-N. The full InChI is InChI=1S/C37H45FN2O10S/c1-39(51(2,48)49)21-3-4-22-7-16-27(17-8-22)40-31(28(36(40)45)18-19-29(41)24-12-14-26(38)15-13-24)25-10-5-23(6-11-25)9-20-30-32(42)33(43)34(44)35(50-30)37(46)47/h5-8,10-17,28-35,41-44H,3-4,9,18-21H2,1-2H3,(H,46,47)/t28-,29+,30?,31-,32+,33-,34+,35+/m1/s1.
What are the key properties of (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid?
(2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 728.84 g/mol, XLogP of 2.73, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-6-[2-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]propyl]phenyl]-4-oxoazetidin-2-yl]phenyl]ethyl]-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 15952589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).