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

C47H51FN2O10S — CID 58851118

IUPAC[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-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#CC2(OC(C)=O)COC(C)(C)OC2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C47H51FN2O10S/c1-32(51)59-42(37-16-18-38(48)19-17-37)24-23-41-44(50(45(41)53)39-20-13-34(14-21-39)12-9-27-49-61(5,54)55)40-22-15-35(28-43(40)56-29-36-10-7-6-8-11-36)25-26-47(60-33(2)52)30-57-46(3,4)58-31-47/h6-8,10-11,13-22,28,41-42,44,49H,9,12,23-24,27,29-31H2,1-5H3/t41?,42-,44-/m1/s1
InChIKeyDCYANPRXBXXIEM-BPHDSLOESA-N
MW854.99 g/mol
LogP7.11
Rot. Bonds16

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

[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 58851118) has the molecular formula C47H51FN2O10S and a molecular weight of 854.99 g/mol. Its IUPAC name is [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.

Molecular Properties

Compound Name[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID58851118
Molecular FormulaC47H51FN2O10S
Molecular Weight854.99 g/mol
Exact Mass854.32
IUPAC Name[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-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#CC2(OC(C)=O)COC(C)(C)OC2)cc1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C47H51FN2O10S/c1-32(51)59-42(37-16-18-38(48)19-17-37)24-23-41-44(50(45(41)53)39-20-13-34(14-21-39)12-9-27-49-61(5,54)55)40-22-15-35(28-43(40)56-29-36-10-7-6-8-11-36)25-26-47(60-33(2)52)30-57-46(3,4)58-31-47/h6-8,10-11,13-22,28,41-42,44,49H,9,12,23-24,27,29-31H2,1-5H3/t41?,42-,44-/m1/s1
InChIKeyDCYANPRXBXXIEM-BPHDSLOESA-N
XLogP7.11
TPSA146.77 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.99
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-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 [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The IUPAC name of [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 58851118) is [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate.
What is the SMILES notation for [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The canonical SMILES for [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-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#CC2(OC(C)=O)COC(C)(C)OC2)cc1OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is DCYANPRXBXXIEM-BPHDSLOESA-N. The full InChI is InChI=1S/C47H51FN2O10S/c1-32(51)59-42(37-16-18-38(48)19-17-37)24-23-41-44(50(45(41)53)39-20-13-34(14-21-39)12-9-27-49-61(5,54)55)40-22-15-35(28-43(40)56-29-36-10-7-6-8-11-36)25-26-47(60-33(2)52)30-57-46(3,4)58-31-47/h6-8,10-11,13-22,28,41-42,44,49H,9,12,23-24,27,29-31H2,1-5H3/t41?,42-,44-/m1/s1.
What are the key properties of [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 854.99 g/mol, XLogP of 7.11, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethynyl]-2-phenylmethoxyphenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 58851118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).