(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one

C39H40N2O6 — CID 10349095

IUPAC(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCC1(C)O[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C39H40N2O6/c1-39(2)46-33(31-35(44-25-29-19-11-5-12-20-29)37(42)40(31)23-27-15-7-3-8-16-27)34(47-39)32-36(45-26-30-21-13-6-14-22-30)38(43)41(32)24-28-17-9-4-10-18-28/h3-22,31-36H,23-26H2,1-2H3/t31-,32-,33-,34-,35+,36+/m0/s1
InChIKeyVAGHVGPJQGFVMO-GFWDPPTMSA-N
MW632.76 g/mol
LogP5.50
Rot. Bonds12

About (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one

(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10349095) has the molecular formula C39H40N2O6 and a molecular weight of 632.76 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID10349095
Molecular FormulaC39H40N2O6
Molecular Weight632.76 g/mol
Exact Mass632.29
IUPAC Name(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCC1(C)O[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)O1
InChIInChI=1S/C39H40N2O6/c1-39(2)46-33(31-35(44-25-29-19-11-5-12-20-29)37(42)40(31)23-27-15-7-3-8-16-27)34(47-39)32-36(45-26-30-21-13-6-14-22-30)38(43)41(32)24-28-17-9-4-10-18-28/h3-22,31-36H,23-26H2,1-2H3/t31-,32-,33-,34-,35+,36+/m0/s1
InChIKeyVAGHVGPJQGFVMO-GFWDPPTMSA-N
XLogP5.50
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (CID 10349095) is (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is CC1(C)O[C@@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)[C@H]([C@H]2[C@@H](OCc3ccccc3)C(=O)N2Cc2ccccc2)O1.
What is the InChIKey of (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is VAGHVGPJQGFVMO-GFWDPPTMSA-N. The full InChI is InChI=1S/C39H40N2O6/c1-39(2)46-33(31-35(44-25-29-19-11-5-12-20-29)37(42)40(31)23-27-15-7-3-8-16-27)34(47-39)32-36(45-26-30-21-13-6-14-22-30)38(43)41(32)24-28-17-9-4-10-18-28/h3-22,31-36H,23-26H2,1-2H3/t31-,32-,33-,34-,35+,36+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 632.76 g/mol, XLogP of 5.50, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-[(4S,5S)-5-[(2S,3R)-1-benzyl-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10349095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).