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

C36H47FN2O6S — CID 25000196

IUPACN-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(CO)CO)cc2)cc1
InChIInChI=1S/C36H47FN2O6S/c1-46(44,45)38-23-4-2-3-6-26-11-19-32(20-12-26)39-35(30-13-9-27(10-14-30)7-5-8-28(24-40)25-41)33(36(39)43)21-22-34(42)29-15-17-31(37)18-16-29/h9-20,28,33-35,38,40-42H,2-8,21-25H2,1H3/t33-,34+,35-/m1/s1
InChIKeyMGTVGKBTROVYQZ-GVBYMILNSA-N
MW654.84 g/mol
LogP5.23
Rot. Bonds19

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

N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide (PubChem CID 25000196) has the molecular formula C36H47FN2O6S and a molecular weight of 654.84 g/mol. Its IUPAC name is N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
PubChem CID25000196
Molecular FormulaC36H47FN2O6S
Molecular Weight654.84 g/mol
Exact Mass654.31
IUPAC NameN-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(CO)CO)cc2)cc1
InChIInChI=1S/C36H47FN2O6S/c1-46(44,45)38-23-4-2-3-6-26-11-19-32(20-12-26)39-35(30-13-9-27(10-14-30)7-5-8-28(24-40)25-41)33(36(39)43)21-22-34(42)29-15-17-31(37)18-16-29/h9-20,28,33-35,38,40-42H,2-8,21-25H2,1H3/t33-,34+,35-/m1/s1
InChIKeyMGTVGKBTROVYQZ-GVBYMILNSA-N
XLogP5.23
TPSA127.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.84
LogP ≤ 55.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The IUPAC name of N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide (CID 25000196) is N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide.
What is the SMILES notation for N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The canonical SMILES for N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide is CS(=O)(=O)NCCCCCc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(CCCC(CO)CO)cc2)cc1.
What is the InChIKey of N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
The InChIKey is MGTVGKBTROVYQZ-GVBYMILNSA-N. The full InChI is InChI=1S/C36H47FN2O6S/c1-46(44,45)38-23-4-2-3-6-26-11-19-32(20-12-26)39-35(30-13-9-27(10-14-30)7-5-8-28(24-40)25-41)33(36(39)43)21-22-34(42)29-15-17-31(37)18-16-29/h9-20,28,33-35,38,40-42H,2-8,21-25H2,1H3/t33-,34+,35-/m1/s1.
What are the key properties of N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide?
N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide has a molecular weight of 654.84 g/mol, XLogP of 5.23, 19 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[(2S,3R)-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-2-[4-[5-hydroxy-4-(hydroxymethyl)pentyl]phenyl]-4-oxoazetidin-1-yl]phenyl]pentyl]methanesulfonamide is sourced from PubChem (CID 25000196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).