methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

C36H39FN2O11S — CID 11422723

About methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate

methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 11422723) has the molecular formula C36H39FN2O11S and a molecular weight of 726.78 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• PubChem CID: 11422723
• Molecular Formula: C36H39FN2O11S
• Molecular Weight: 726.78 g/mol
• Exact Mass: 726.23
• IUPAC Name: methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate
• SMILES: COC(=O)[C@H]1O[C@@H](Oc2ccc(C3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#CCN(C)S(C)(=O)=O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C36H39FN2O11S/c1-38(51(3,46)47)20-4-5-21-6-14-25(15-7-21)39-29(27(34(39)44)18-19-28(40)22-8-12-24(37)13-9-22)23-10-16-26(17-11-23)49-36-32(43)30(41)31(42)33(50-36)35(45)48-2/h6-17,27-33,36,40-43H,18-20H2,1-3H3/t27-,28+,29?,30+,31+,32-,33+,36-/m1/s1
• InChIKey: PWSFFCXKEBOQLS-MSXIISCDSA-N
• XLogP: 1.65
• TPSA: 183.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.78
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 11422723) is methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is COC(=O)[C@H]1O[C@@H](Oc2ccc(C3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#CCN(C)S(C)(=O)=O)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

The InChIKey is PWSFFCXKEBOQLS-MSXIISCDSA-N. The full InChI is InChI=1S/C36H39FN2O11S/c1-38(51(3,46)47)20-4-5-21-6-14-25(15-7-21)39-29(27(34(39)44)18-19-28(40)22-8-12-24(37)13-9-22)23-10-16-26(17-11-23)49-36-32(43)30(41)31(42)33(50-36)35(45)48-2/h6-17,27-33,36,40-43H,18-20H2,1-3H3/t27-,28+,29?,30+,31+,32-,33+,36-/m1/s1.

What are the key properties of methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate?

methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 726.78 g/mol, XLogP of 1.65, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6S)-6-[4-[(3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-[methyl(methylsulfonyl)amino]prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 11422723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).