N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide

C37H41FN2O6S — CID 24999881

IUPACN-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CCC(CO)CO)cc2)cc1
InChIInChI=1S/C37H41FN2O6S/c1-47(45,46)39-24-5-3-2-4-7-27-12-20-33(21-13-27)40-36(31-14-10-28(11-15-31)8-6-9-29(25-41)26-42)34(37(40)44)22-23-35(43)30-16-18-32(38)19-17-30/h10-21,29,34-36,39,41-43H,2-3,5,9,22-26H2,1H3/t34-,35+,36-/m1/s1
InChIKeyDRMLYPLPNIAYPD-ZTJXOPACSA-N
MW660.81 g/mol
LogP4.46
Rot. Bonds14

About N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide

N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide (PubChem CID 24999881) has the molecular formula C37H41FN2O6S and a molecular weight of 660.81 g/mol. Its IUPAC name is N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide
PubChem CID24999881
Molecular FormulaC37H41FN2O6S
Molecular Weight660.81 g/mol
Exact Mass660.27
IUPAC NameN-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CCC(CO)CO)cc2)cc1
InChIInChI=1S/C37H41FN2O6S/c1-47(45,46)39-24-5-3-2-4-7-27-12-20-33(21-13-27)40-36(31-14-10-28(11-15-31)8-6-9-29(25-41)26-42)34(37(40)44)22-23-35(43)30-16-18-32(38)19-17-30/h10-21,29,34-36,39,41-43H,2-3,5,9,22-26H2,1H3/t34-,35+,36-/m1/s1
InChIKeyDRMLYPLPNIAYPD-ZTJXOPACSA-N
XLogP4.46
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.81
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide?
The IUPAC name of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide (CID 24999881) is N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide.
What is the SMILES notation for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide?
The canonical SMILES for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide is CS(=O)(=O)NCCCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CCC(CO)CO)cc2)cc1.
What is the InChIKey of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide?
The InChIKey is DRMLYPLPNIAYPD-ZTJXOPACSA-N. The full InChI is InChI=1S/C37H41FN2O6S/c1-47(45,46)39-24-5-3-2-4-7-27-12-20-33(21-13-27)40-36(31-14-10-28(11-15-31)8-6-9-29(25-41)26-42)34(37(40)44)22-23-35(43)30-16-18-32(38)19-17-30/h10-21,29,34-36,39,41-43H,2-3,5,9,22-26H2,1H3/t34-,35+,36-/m1/s1.
What are the key properties of N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide?
N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide has a molecular weight of 660.81 g/mol, XLogP of 4.46, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pent-1-ynyl]phenyl]-4-oxoazetidin-1-yl]phenyl]hex-5-ynyl]methanesulfonamide is sourced from PubChem (CID 24999881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).