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

C27H31NO6 — CID 44550822

IUPAC[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H31NO6/c1-19(33-24(31)18-10-16-22-13-7-4-8-14-22)25-26(32)28(27(25)34-20(2)29)23(30)17-9-15-21-11-5-3-6-12-21/h3-8,11-14,19,25,27H,9-10,15-18H2,1-2H3/t19-,25+,27-/m1/s1
InChIKeyKROHCDCVAGGBSF-WMTVXVAQSA-N
MW465.55 g/mol
LogP3.84
Rot. Bonds11

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

[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (PubChem CID 44550822) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
PubChem CID44550822
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate
SMILESCC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)C(=O)N1C(=O)CCCc1ccccc1
InChIInChI=1S/C27H31NO6/c1-19(33-24(31)18-10-16-22-13-7-4-8-14-22)25-26(32)28(27(25)34-20(2)29)23(30)17-9-15-21-11-5-3-6-12-21/h3-8,11-14,19,25,27H,9-10,15-18H2,1-2H3/t19-,25+,27-/m1/s1
InChIKeyKROHCDCVAGGBSF-WMTVXVAQSA-N
XLogP3.84
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 53.84
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] 4-phenylbutanoate?
The IUPAC name of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate (CID 44550822) is [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate.
What is the SMILES notation for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
The canonical SMILES for [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate is CC(=O)O[C@@H]1[C@@H]([C@@H](C)OC(=O)CCCc2ccccc2)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] 4-phenylbutanoate?
The InChIKey is KROHCDCVAGGBSF-WMTVXVAQSA-N. The full InChI is InChI=1S/C27H31NO6/c1-19(33-24(31)18-10-16-22-13-7-4-8-14-22)25-26(32)28(27(25)34-20(2)29)23(30)17-9-15-21-11-5-3-6-12-21/h3-8,11-14,19,25,27H,9-10,15-18H2,1-2H3/t19-,25+,27-/m1/s1.
What are the key properties of [(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate?
[(1R)-1-[(2R,3R)-2-acetyloxy-4-oxo-1-(4-phenylbutanoyl)azetidin-3-yl]ethyl] 4-phenylbutanoate has a molecular weight of 465.55 g/mol, XLogP of 3.84, 11 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] 4-phenylbutanoate is sourced from PubChem (CID 44550822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).