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

C39H40N2O8 — CID 10462050

IUPAC(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@@H]2OC(C)(C)O[C@H]2[C@H]2[C@@H](OCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H40N2O8/c1-39(2)48-33(31-35(46-23-25-11-7-5-8-12-25)37(42)40(31)27-15-19-29(44-3)20-16-27)34(49-39)32-36(47-24-26-13-9-6-10-14-26)38(43)41(32)28-17-21-30(45-4)22-18-28/h5-22,31-36H,23-24H2,1-4H3/t31-,32-,33-,34-,35+,36+/m0/s1
InChIKeyGVNKRPSLLAIWGY-GFWDPPTMSA-N
MW664.76 g/mol
LogP5.53
Rot. Bonds12

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

(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (PubChem CID 10462050) has the molecular formula C39H40N2O8 and a molecular weight of 664.76 g/mol. Its IUPAC name is (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
PubChem CID10462050
Molecular FormulaC39H40N2O8
Molecular Weight664.76 g/mol
Exact Mass664.28
IUPAC Name(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one
SMILESCOc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@@H]2OC(C)(C)O[C@H]2[C@H]2[C@@H](OCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C39H40N2O8/c1-39(2)48-33(31-35(46-23-25-11-7-5-8-12-25)37(42)40(31)27-15-19-29(44-3)20-16-27)34(49-39)32-36(47-24-26-13-9-6-10-14-26)38(43)41(32)28-17-21-30(45-4)22-18-28/h5-22,31-36H,23-24H2,1-4H3/t31-,32-,33-,34-,35+,36+/m0/s1
InChIKeyGVNKRPSLLAIWGY-GFWDPPTMSA-N
XLogP5.53
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.76
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carbaldehyde
CID 10403184
(3R,4R)-4-(iodomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11452971
(3R,4S)-4-(diethylaminomethyl)-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 101388589
methyl (2R,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidine-2-carboxylate
CID 100915474
(3S,4R)-4-ethynyl-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 15470886
(3R,4S)-1-(4-methoxyphenyl)-3-phenylmethoxy-4-(1,3-thiazol-4-yl)azetidin-2-one
CID 10361544
4-[2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxo-3-phenylmethoxyazetidin-1-yl]-N-(5-methoxypyrimidin-2-yl)benzenesulfonamide
CID 102240736
(3R,4S)-4-[(1S,2S)-1-amino-2-hydroxy-2-phenylethyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 11048031
(3R,4S)-4-[(R)-hydroxy-(4-methylphenyl)methyl]-1-(4-methoxyphenyl)-3-phenylmethoxyazetidin-2-one
CID 10363803
(3S,4R)-1-benzyl-3-phenylmethoxy-4-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]azetidin-2-one
CID 10720041
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one (CID 10462050) is (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is COc1ccc(N2C(=O)[C@H](OCc3ccccc3)[C@@H]2[C@@H]2OC(C)(C)O[C@H]2[C@H]2[C@@H](OCc3ccccc3)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
The InChIKey is GVNKRPSLLAIWGY-GFWDPPTMSA-N. The full InChI is InChI=1S/C39H40N2O8/c1-39(2)48-33(31-35(46-23-25-11-7-5-8-12-25)37(42)40(31)27-15-19-29(44-3)20-16-27)34(49-39)32-36(47-24-26-13-9-6-10-14-26)38(43)41(32)28-17-21-30(45-4)22-18-28/h5-22,31-36H,23-24H2,1-4H3/t31-,32-,33-,34-,35+,36+/m0/s1.
What are the key properties of (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one?
(3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one has a molecular weight of 664.76 g/mol, XLogP of 5.53, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-(4-methoxyphenyl)-4-[(4S,5S)-5-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-phenylmethoxyazetidin-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylmethoxyazetidin-2-one is sourced from PubChem (CID 10462050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).