benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate

C38H36N2O8 — CID 22807115

IUPACbenzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate
SMILESCC(=O)O[C@@H]1C(NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C38H36N2O8/c1-25(41)46-37-32(39-35(42)29-17-9-4-10-18-29)36(43)40(37)33(26-20-22-30(23-21-26)47-31-19-11-12-24-45-31)38(44)48-34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-10,13-18,20-23,31-34,37H,11-12,19,24H2,1H3,(H,39,42)/t31?,32?,33?,37-/m1/s1
InChIKeyHRBQWGXGJBOYRD-GHZVJHFLSA-N
MW648.71 g/mol
LogP5.50
Rot. Bonds11

About benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate

benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate (PubChem CID 22807115) has the molecular formula C38H36N2O8 and a molecular weight of 648.71 g/mol. Its IUPAC name is benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate.

Molecular Properties

Compound Namebenzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate
PubChem CID22807115
Molecular FormulaC38H36N2O8
Molecular Weight648.71 g/mol
Exact Mass648.25
IUPAC Namebenzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate
SMILESCC(=O)O[C@@H]1C(NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C38H36N2O8/c1-25(41)46-37-32(39-35(42)29-17-9-4-10-18-29)36(43)40(37)33(26-20-22-30(23-21-26)47-31-19-11-12-24-45-31)38(44)48-34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-10,13-18,20-23,31-34,37H,11-12,19,24H2,1H3,(H,39,42)/t31?,32?,33?,37-/m1/s1
InChIKeyHRBQWGXGJBOYRD-GHZVJHFLSA-N
XLogP5.50
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.71
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate?
The IUPAC name of benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate (CID 22807115) is benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate.
What is the SMILES notation for benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate?
The canonical SMILES for benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate is CC(=O)O[C@@H]1C(NC(=O)c2ccccc2)C(=O)N1C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccc(OC2CCCCO2)cc1.
What is the InChIKey of benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate?
The InChIKey is HRBQWGXGJBOYRD-GHZVJHFLSA-N. The full InChI is InChI=1S/C38H36N2O8/c1-25(41)46-37-32(39-35(42)29-17-9-4-10-18-29)36(43)40(37)33(26-20-22-30(23-21-26)47-31-19-11-12-24-45-31)38(44)48-34(27-13-5-2-6-14-27)28-15-7-3-8-16-28/h2-10,13-18,20-23,31-34,37H,11-12,19,24H2,1H3,(H,39,42)/t31?,32?,33?,37-/m1/s1.
What are the key properties of benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate?
benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate has a molecular weight of 648.71 g/mol, XLogP of 5.50, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-[(2R)-2-acetyloxy-3-benzamido-4-oxoazetidin-1-yl]-2-[4-(oxan-2-yloxy)phenyl]acetate is sourced from PubChem (CID 22807115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).