[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate

C26H29NO6 — CID 44550821

IUPAC[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H29NO6/c1-18(32-23(30)17-16-21-12-7-4-8-13-21)24-25(31)27(26(24)33-19(2)28)22(29)15-9-14-20-10-5-3-6-11-20/h3-8,10-13,18,24,26H,9,14-17H2,1-2H3/t18-,24+,26-/m1/s1
InChIKeyNIGQJHUEVLJHRJ-VLGQDORFSA-N
MW451.52 g/mol
LogP3.45
Rot. Bonds10

About [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate

[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate (PubChem CID 44550821) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
PubChem CID44550821
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C26H29NO6/c1-18(32-23(30)17-16-21-12-7-4-8-13-21)24-25(31)27(26(24)33-19(2)28)22(29)15-9-14-20-10-5-3-6-11-20/h3-8,10-13,18,24,26H,9,14-17H2,1-2H3/t18-,24+,26-/m1/s1
InChIKeyNIGQJHUEVLJHRJ-VLGQDORFSA-N
XLogP3.45
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate (CID 44550821) is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate.
What is the SMILES notation for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The canonical SMILES for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1.
What is the InChIKey of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
The InChIKey is NIGQJHUEVLJHRJ-VLGQDORFSA-N. The full InChI is InChI=1S/C26H29NO6/c1-18(32-23(30)17-16-21-12-7-4-8-13-21)24-25(31)27(26(24)33-19(2)28)22(29)15-9-14-20-10-5-3-6-11-20/h3-8,10-13,18,24,26H,9,14-17H2,1-2H3/t18-,24+,26-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate?
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate has a molecular weight of 451.52 g/mol, XLogP of 3.45, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 3-phenylpropanoate is sourced from PubChem (CID 44550821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).