N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide

C34H35FN2O7S — CID 24999878

IUPACN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H35FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,3,17-18,21-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyYEHKRSBBJHSMEB-YKILCQELSA-N
MW634.73 g/mol
LogP2.40
Rot. Bonds11

About N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide

N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide (PubChem CID 24999878) has the molecular formula C34H35FN2O7S and a molecular weight of 634.73 g/mol. Its IUPAC name is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide
PubChem CID24999878
Molecular FormulaC34H35FN2O7S
Molecular Weight634.73 g/mol
Exact Mass634.21
IUPAC NameN-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide
SMILESCS(=O)(=O)NCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CC(O)(CO)CO)cc2)cc1
InChIInChI=1S/C34H35FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,3,17-18,21-23H2,1H3/t30-,31+,32-/m1/s1
InChIKeyYEHKRSBBJHSMEB-YKILCQELSA-N
XLogP2.40
TPSA147.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.73
LogP ≤ 52.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide (CID 24999878) is N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide is CS(=O)(=O)NCCC#Cc1ccc(N2C(=O)[C@H](CC[C@H](O)c3ccc(F)cc3)[C@H]2c2ccc(C#CC(O)(CO)CO)cc2)cc1.
What is the InChIKey of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide?
The InChIKey is YEHKRSBBJHSMEB-YKILCQELSA-N. The full InChI is InChI=1S/C34H35FN2O7S/c1-45(43,44)36-21-3-2-4-24-7-15-29(16-8-24)37-32(27-9-5-25(6-10-27)19-20-34(42,22-38)23-39)30(33(37)41)17-18-31(40)26-11-13-28(35)14-12-26/h5-16,30-32,36,38-40,42H,3,17-18,21-23H2,1H3/t30-,31+,32-/m1/s1.
What are the key properties of N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide?
N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide has a molecular weight of 634.73 g/mol, XLogP of 2.40, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(2S,3R)-2-[4-[3,4-dihydroxy-3-(hydroxymethyl)but-1-ynyl]phenyl]-3-[(3S)-3-(4-fluorophenyl)-3-hydroxypropyl]-4-oxoazetidin-1-yl]phenyl]but-3-ynyl]methanesulfonamide is sourced from PubChem (CID 24999878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).