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

C40H49FN2O9S — CID 70829974

IUPAC[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H49FN2O9S/c1-27(44)51-36(31-14-16-33(41)17-15-31)21-20-35-37(43(38(35)46)34-18-10-29(11-19-34)7-6-24-42-53(5,47)48)32-12-8-30(9-13-32)22-23-40(52-28(2)45)25-49-39(3,4)50-26-40/h8-19,35-37,42H,6-7,20-26H2,1-5H3/t35?,36-,37+/m0/s1
InChIKeyKVYWUYNCVSYOOB-AYZHLZKXSA-N
MW752.90 g/mol
LogP6.11
Rot. Bonds16

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

[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (PubChem CID 70829974) has the molecular formula C40H49FN2O9S and a molecular weight of 752.90 g/mol. Its IUPAC name is [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate
PubChem CID70829974
Molecular FormulaC40H49FN2O9S
Molecular Weight752.90 g/mol
Exact Mass752.31
IUPAC Name[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1
InChIInChI=1S/C40H49FN2O9S/c1-27(44)51-36(31-14-16-33(41)17-15-31)21-20-35-37(43(38(35)46)34-18-10-29(11-19-34)7-6-24-42-53(5,47)48)32-12-8-30(9-13-32)22-23-40(52-28(2)45)25-49-39(3,4)50-26-40/h8-19,35-37,42H,6-7,20-26H2,1-5H3/t35?,36-,37+/m0/s1
InChIKeyKVYWUYNCVSYOOB-AYZHLZKXSA-N
XLogP6.11
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.90
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate (CID 70829974) is [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]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(CCC2(OC(C)=O)COC(C)(C)OC2)cc1)c1ccc(F)cc1.
What is the InChIKey of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
The InChIKey is KVYWUYNCVSYOOB-AYZHLZKXSA-N. The full InChI is InChI=1S/C40H49FN2O9S/c1-27(44)51-36(31-14-16-33(41)17-15-31)21-20-35-37(43(38(35)46)34-18-10-29(11-19-34)7-6-24-42-53(5,47)48)32-12-8-30(9-13-32)22-23-40(52-28(2)45)25-49-39(3,4)50-26-40/h8-19,35-37,42H,6-7,20-26H2,1-5H3/t35?,36-,37+/m0/s1.
What are the key properties of [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate?
[(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate has a molecular weight of 752.90 g/mol, XLogP of 6.11, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-3-[(2S)-2-[4-[2-(5-acetyloxy-2,2-dimethyl-1,3-dioxan-5-yl)ethyl]phenyl]-1-[4-[3-(methanesulfonamido)propyl]phenyl]-4-oxoazetidin-3-yl]-1-(4-fluorophenyl)propyl] acetate is sourced from PubChem (CID 70829974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).