[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

C44H41FN2O7S — CID 70898449

IUPAC[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(C#CCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C44H41FN2O7S/c1-31(48)54-41(35-17-19-36(45)20-18-35)26-25-40-43(47(44(40)49)37-21-15-32(16-22-37)14-9-27-46-55(2,50)51)39-24-23-38(52-29-33-10-5-3-6-11-33)28-42(39)53-30-34-12-7-4-8-13-34/h3-8,10-13,15-24,28,40-41,43,46H,25-27,29-30H2,1-2H3/t40?,41-,43+/m0/s1
InChIKeyLBDCIMMSLXFFLP-YZRMEVBISA-N
MW760.88 g/mol
LogP7.67
Rot. Bonds15

About [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 70898449) has the molecular formula C44H41FN2O7S and a molecular weight of 760.88 g/mol. Its IUPAC name is [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID70898449
Molecular FormulaC44H41FN2O7S
Molecular Weight760.88 g/mol
Exact Mass760.26
IUPAC Name[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(C#CCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C44H41FN2O7S/c1-31(48)54-41(35-17-19-36(45)20-18-35)26-25-40-43(47(44(40)49)37-21-15-32(16-22-37)14-9-27-46-55(2,50)51)39-24-23-38(52-29-33-10-5-3-6-11-33)28-42(39)53-30-34-12-7-4-8-13-34/h3-8,10-13,15-24,28,40-41,43,46H,25-27,29-30H2,1-2H3/t40?,41-,43+/m0/s1
InChIKeyLBDCIMMSLXFFLP-YZRMEVBISA-N
XLogP7.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.88
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 70898449) is [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(C#CCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(OCc2ccccc2)cc1OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is LBDCIMMSLXFFLP-YZRMEVBISA-N. The full InChI is InChI=1S/C44H41FN2O7S/c1-31(48)54-41(35-17-19-36(45)20-18-35)26-25-40-43(47(44(40)49)37-21-15-32(16-22-37)14-9-27-46-55(2,50)51)39-24-23-38(52-29-33-10-5-3-6-11-33)28-42(39)53-30-34-12-7-4-8-13-34/h3-8,10-13,15-24,28,40-41,43,46H,25-27,29-30H2,1-2H3/t40?,41-,43+/m0/s1.
What are the key properties of [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 760.88 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2S)-2-[2,4-bis(phenylmethoxy)phenyl]-1-[4-[3-(methanesulfonamido)prop-1-ynyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 70898449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).