N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide

C29H30N2O7 — CID 70584365

IUPACN-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)COc3ccccc3)[C@@H]2c2ccccc2C2OCCO2)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-34-21-13-12-19(24(16-21)35-2)17-31-27(22-10-6-7-11-23(22)29-36-14-15-37-29)26(28(31)33)30-25(32)18-38-20-8-4-3-5-9-20/h3-13,16,26-27,29H,14-15,17-18H2,1-2H3,(H,30,32)/t26-,27+/m1/s1
InChIKeyNQVJLWIDKNUXFN-SXOMAYOGSA-N
MW518.57 g/mol
LogP3.40
Rot. Bonds10

About N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide

N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide (PubChem CID 70584365) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
PubChem CID70584365
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC NameN-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide
SMILESCOc1ccc(CN2C(=O)[C@H](NC(=O)COc3ccccc3)[C@@H]2c2ccccc2C2OCCO2)c(OC)c1
InChIInChI=1S/C29H30N2O7/c1-34-21-13-12-19(24(16-21)35-2)17-31-27(22-10-6-7-11-23(22)29-36-14-15-37-29)26(28(31)33)30-25(32)18-38-20-8-4-3-5-9-20/h3-13,16,26-27,29H,14-15,17-18H2,1-2H3,(H,30,32)/t26-,27+/m1/s1
InChIKeyNQVJLWIDKNUXFN-SXOMAYOGSA-N
XLogP3.40
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[(2R,3S)-2-(aminomethyl)-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 118411324
N-[1-(3,4-dimethoxyphenyl)-2-oxo-4-phenylazetidin-3-yl]-2-phenoxyacetamide
CID 57283520
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-(hydroxymethyl)-4-oxoazetidin-3-yl]acetamide
CID 21244479
(3S,4R)-3-amino-1-[(2,4-dimethoxyphenyl)methyl]-4-phenylazetidin-2-one
CID 131864147
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 118393729
[(2S,3S)-2-[(1R)-1,2-dihydroxyethyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601869
[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-3-(1,3-dioxoisoindol-2-yl)-4-oxoazetidin-2-yl] hydrogen carbonate
CID 70448396
[(2R,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxoazetidin-3-yl]carbamic acid
CID 18601858
methyl 1-[(2,4-dimethoxyphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxoazetidine-2-carboxylate
CID 23470103
benzyl N-[(2R,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(2Z)-2-hydroxyiminoethyl]-4-oxoazetidin-3-yl]carbamate
CID 131733785
benzyl N-[(2S,3R)-2-[(carbamoylamino)methyl]-1-[(2,4-dimethoxyphenyl)methyl]-4-oxoazetidin-3-yl]carbamate
CID 54088903
(2S,5R)-2-benzyl-1-[(2,4-dimethoxyphenyl)methyl]-5-methyl-2,5-dihydropyridin-6-one
CID 11602763

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The IUPAC name of N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide (CID 70584365) is N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide is COc1ccc(CN2C(=O)[C@H](NC(=O)COc3ccccc3)[C@@H]2c2ccccc2C2OCCO2)c(OC)c1.
What is the InChIKey of N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
The InChIKey is NQVJLWIDKNUXFN-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-34-21-13-12-19(24(16-21)35-2)17-31-27(22-10-6-7-11-23(22)29-36-14-15-37-29)26(28(31)33)30-25(32)18-38-20-8-4-3-5-9-20/h3-13,16,26-27,29H,14-15,17-18H2,1-2H3,(H,30,32)/t26-,27+/m1/s1.
What are the key properties of N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide?
N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide has a molecular weight of 518.57 g/mol, XLogP of 3.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-1-[(2,4-dimethoxyphenyl)methyl]-2-[2-(1,3-dioxolan-2-yl)phenyl]-4-oxoazetidin-3-yl]-2-phenoxyacetamide is sourced from PubChem (CID 70584365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).