[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

C42H53FN2O11S — CID 71084828

IUPAC[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(C(O)C(O)CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C42H53FN2O11S/c1-27(46)55-37(30-14-16-33(43)17-15-30)21-20-35-38(45(40(35)50)34-18-8-29(9-19-34)7-6-24-44-57(5,51)52)31-10-12-32(13-11-31)39(49)36(48)22-23-42(56-28(2)47)25-53-41(3,4)54-26-42/h8-19,35-39,44,48-49H,6-7,20-26H2,1-5H3/t35?,36?,37-,38+,39?/m0/s1
InChIKeyIEUIBHMFXXTLBO-BIDQPIPMSA-N
MW812.95 g/mol
LogP5.36
Rot. Bonds18

About [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate

[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 71084828) has the molecular formula C42H53FN2O11S and a molecular weight of 812.95 g/mol. Its IUPAC name is [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID71084828
Molecular FormulaC42H53FN2O11S
Molecular Weight812.95 g/mol
Exact Mass812.34
IUPAC Name[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
SMILESCC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(C(O)C(O)CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C42H53FN2O11S/c1-27(46)55-37(30-14-16-33(43)17-15-30)21-20-35-38(45(40(35)50)34-18-8-29(9-19-34)7-6-24-44-57(5,51)52)31-10-12-32(13-11-31)39(49)36(48)22-23-42(56-28(2)47)25-53-41(3,4)54-26-42/h8-19,35-39,44,48-49H,6-7,20-26H2,1-5H3/t35?,36?,37-,38+,39?/m0/s1
InChIKeyIEUIBHMFXXTLBO-BIDQPIPMSA-N
XLogP5.36
TPSA178.00 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.95
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 71084828) is [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is CC(=O)O[C@@H](CCC1C(=O)N(c2ccc(CCCNS(C)(=O)=O)cc2)[C@@H]1c1ccc(C(O)C(O)CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is IEUIBHMFXXTLBO-BIDQPIPMSA-N. The full InChI is InChI=1S/C42H53FN2O11S/c1-27(46)55-37(30-14-16-33(43)17-15-30)21-20-35-38(45(40(35)50)34-18-8-29(9-19-34)7-6-24-44-57(5,51)52)31-10-12-32(13-11-31)39(49)36(48)22-23-42(56-28(2)47)25-53-41(3,4)54-26-42/h8-19,35-39,44,48-49H,6-7,20-26H2,1-5H3/t35?,36?,37-,38+,39?/m0/s1.
What are the key properties of [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 812.95 g/mol, XLogP of 5.36, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2S)-2-[4-[4-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)-1,2-dihydroxybutyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 71084828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).