[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate

C42H44FNO10S — CID 59185590

IUPAC[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
SMILESCC(=O)OCC(O)(C#Cc1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCCCCS(C)(=O)=O)cc2)cc1)COC(C)=O
InChIInChI=1S/C42H44FNO10S/c1-29(45)52-27-42(49,28-53-30(2)46)25-24-33-10-14-35(15-11-33)40-38(22-23-39(54-31(3)47)34-16-18-36(43)19-17-34)41(48)44(40)37-20-12-32(13-21-37)9-7-5-6-8-26-55(4,50)51/h10-21,38-40,49H,5-6,8,22-23,26-28H2,1-4H3/t38-,39+,40-/m1/s1
InChIKeyHCSOUOSAAJKHEK-LKOMEEOBSA-N
MW773.88 g/mol
LogP5.39
Rot. Bonds15

About [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate

[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate (PubChem CID 59185590) has the molecular formula C42H44FNO10S and a molecular weight of 773.88 g/mol. Its IUPAC name is [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate.

Molecular Properties

Compound Name[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
PubChem CID59185590
Molecular FormulaC42H44FNO10S
Molecular Weight773.88 g/mol
Exact Mass773.27
IUPAC Name[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate
SMILESCC(=O)OCC(O)(C#Cc1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCCCCS(C)(=O)=O)cc2)cc1)COC(C)=O
InChIInChI=1S/C42H44FNO10S/c1-29(45)52-27-42(49,28-53-30(2)46)25-24-33-10-14-35(15-11-33)40-38(22-23-39(54-31(3)47)34-16-18-36(43)19-17-34)41(48)44(40)37-20-12-32(13-21-37)9-7-5-6-8-26-55(4,50)51/h10-21,38-40,49H,5-6,8,22-23,26-28H2,1-4H3/t38-,39+,40-/m1/s1
InChIKeyHCSOUOSAAJKHEK-LKOMEEOBSA-N
XLogP5.39
TPSA153.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.88
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The IUPAC name of [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate (CID 59185590) is [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate.
What is the SMILES notation for [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The canonical SMILES for [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate is CC(=O)OCC(O)(C#Cc1ccc([C@@H]2[C@@H](CC[C@H](OC(C)=O)c3ccc(F)cc3)C(=O)N2c2ccc(C#CCCCCS(C)(=O)=O)cc2)cc1)COC(C)=O.
What is the InChIKey of [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
The InChIKey is HCSOUOSAAJKHEK-LKOMEEOBSA-N. The full InChI is InChI=1S/C42H44FNO10S/c1-29(45)52-27-42(49,28-53-30(2)46)25-24-33-10-14-35(15-11-33)40-38(22-23-39(54-31(3)47)34-16-18-36(43)19-17-34)41(48)44(40)37-20-12-32(13-21-37)9-7-5-6-8-26-55(4,50)51/h10-21,38-40,49H,5-6,8,22-23,26-28H2,1-4H3/t38-,39+,40-/m1/s1.
What are the key properties of [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate?
[4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate has a molecular weight of 773.88 g/mol, XLogP of 5.39, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(2S,3R)-3-[(3S)-3-acetyloxy-3-(4-fluorophenyl)propyl]-1-[4-(6-methylsulfonylhex-1-ynyl)phenyl]-4-oxoazetidin-2-yl]phenyl]-2-(acetyloxymethyl)-2-hydroxybut-3-ynyl] acetate is sourced from PubChem (CID 59185590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).