2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

C40H42FNO8S — CID 46206556

IUPAC2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)Cc1ccc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCCC(C(=O)O)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C40H42FNO8S/c1-51(49,50)25-29-9-7-27(8-10-29)5-6-28-13-21-33(22-14-28)42-37(34(38(42)44)23-24-36(43)30-17-19-32(41)20-18-30)31-15-11-26(12-16-31)3-2-4-35(39(45)46)40(47)48/h7-22,34-37,43H,2-6,23-25H2,1H3,(H,45,46)(H,47,48)/t34-,36+,37-/m1/s1
InChIKeyLVPZCQPLDYGEKV-UPKGNIGYSA-N
MW715.84 g/mol
LogP6.48
Rot. Bonds17

About 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid

2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (PubChem CID 46206556) has the molecular formula C40H42FNO8S and a molecular weight of 715.84 g/mol. Its IUPAC name is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.

Molecular Properties

Compound Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
PubChem CID46206556
Molecular FormulaC40H42FNO8S
Molecular Weight715.84 g/mol
Exact Mass715.26
IUPAC Name2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid
SMILESCS(=O)(=O)Cc1ccc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCCC(C(=O)O)C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C40H42FNO8S/c1-51(49,50)25-29-9-7-27(8-10-29)5-6-28-13-21-33(22-14-28)42-37(34(38(42)44)23-24-36(43)30-17-19-32(41)20-18-30)31-15-11-26(12-16-31)3-2-4-35(39(45)46)40(47)48/h7-22,34-37,43H,2-6,23-25H2,1H3,(H,45,46)(H,47,48)/t34-,36+,37-/m1/s1
InChIKeyLVPZCQPLDYGEKV-UPKGNIGYSA-N
XLogP6.48
TPSA149.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.84
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
The IUPAC name of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid (CID 46206556) is 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid.
What is the SMILES notation for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
The canonical SMILES for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is CS(=O)(=O)Cc1ccc(CCc2ccc(N3C(=O)[C@H](CC[C@H](O)c4ccc(F)cc4)[C@H]3c3ccc(CCCC(C(=O)O)C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
The InChIKey is LVPZCQPLDYGEKV-UPKGNIGYSA-N. The full InChI is InChI=1S/C40H42FNO8S/c1-51(49,50)25-29-9-7-27(8-10-29)5-6-28-13-21-33(22-14-28)42-37(34(38(42)44)23-24-36(43)30-17-19-32(41)20-18-30)31-15-11-26(12-16-31)3-2-4-35(39(45)46)40(47)48/h7-22,34-37,43H,2-6,23-25H2,1H3,(H,45,46)(H,47,48)/t34-,36+,37-/m1/s1.
What are the key properties of 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid?
2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid has a molecular weight of 715.84 g/mol, XLogP of 6.48, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-1-[4-[2-[4-(methylsulfonylmethyl)phenyl]ethyl]phenyl]-4-oxoazetidin-2-yl]phenyl]propyl]propanedioic acid is sourced from PubChem (CID 46206556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).