(2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

C35H37FN2O11S — CID 91128785

About (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid

(2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (PubChem CID 91128785) has the molecular formula C35H37FN2O11S and a molecular weight of 712.75 g/mol. Its IUPAC name is (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
• PubChem CID: 91128785
• Molecular Formula: C35H37FN2O11S
• Molecular Weight: 712.75 g/mol
• Exact Mass: 712.21
• IUPAC Name: (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
• SMILES: CC1(Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#CCNS(C)(=O)=O)cc3)cc2)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C35H37FN2O11S/c1-35(32(42)30(41)29(40)31(49-35)34(44)45)48-25-15-9-22(10-16-25)28-26(17-18-27(39)21-7-11-23(36)12-8-21)33(43)38(28)24-13-5-20(6-14-24)4-3-19-37-50(2,46)47/h5-16,26-32,37,39-42H,17-19H2,1-2H3,(H,44,45)/t26-,27+,28-,29+,30+,31+,32-,35?/m1/s1
• InChIKey: FJLUEQYOVYUWSF-JOSJMKNLSA-N
• XLogP: 1.61
• TPSA: 203.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.75
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid (CID 91128785) is (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is CC1(Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(C#CCNS(C)(=O)=O)cc3)cc2)O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?

The InChIKey is FJLUEQYOVYUWSF-JOSJMKNLSA-N. The full InChI is InChI=1S/C35H37FN2O11S/c1-35(32(42)30(41)29(40)31(49-35)34(44)45)48-25-15-9-22(10-16-25)28-26(17-18-27(39)21-7-11-23(36)12-8-21)33(43)38(28)24-13-5-20(6-14-24)4-3-19-37-50(2,46)47/h5-16,26-32,37,39-42H,17-19H2,1-2H3,(H,44,45)/t26-,27+,28-,29+,30+,31+,32-,35?/m1/s1.

What are the key properties of (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid?

(2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid has a molecular weight of 712.75 g/mol, XLogP of 1.61, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R)-6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-2-yl]phenoxy]-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid is sourced from PubChem (CID 91128785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).