benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

C29H27N3O7 — CID 118379364

About benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (PubChem CID 118379364) has the molecular formula C29H27N3O7 and a molecular weight of 529.55 g/mol. Its IUPAC name is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
• PubChem CID: 118379364
• Molecular Formula: C29H27N3O7
• Molecular Weight: 529.55 g/mol
• Exact Mass: 529.18
• IUPAC Name: benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid
• SMILES: COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@@H]2CN2C(=O)c3ccccc3C2=O)c(OC)c1
• InChI: InChI=1S/C29H27N3O7/c1-38-20-13-12-19(24(14-20)39-2)16-30-23(17-32-26(33)21-10-6-7-11-22(21)27(32)34)25(28(30)35)31(29(36)37)15-18-8-4-3-5-9-18/h3-14,23,25H,15-17H2,1-2H3,(H,36,37)/t23-,25-/m0/s1
• InChIKey: CIDPITKODPAAKX-ZCYQVOJMSA-N
• XLogP: 3.26
• TPSA: 116.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.55
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The IUPAC name of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid (CID 118379364) is benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid.

What is the SMILES notation for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The canonical SMILES for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is COc1ccc(CN2C(=O)[C@@H](N(Cc3ccccc3)C(=O)O)[C@@H]2CN2C(=O)c3ccccc3C2=O)c(OC)c1.

What is the InChIKey of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

The InChIKey is CIDPITKODPAAKX-ZCYQVOJMSA-N. The full InChI is InChI=1S/C29H27N3O7/c1-38-20-13-12-19(24(14-20)39-2)16-30-23(17-32-26(33)21-10-6-7-11-22(21)27(32)34)25(28(30)35)31(29(36)37)15-18-8-4-3-5-9-18/h3-14,23,25H,15-17H2,1-2H3,(H,36,37)/t23-,25-/m0/s1.

What are the key properties of benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid?

benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid has a molecular weight of 529.55 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(2S,3S)-1-[(2,4-dimethoxyphenyl)methyl]-2-[(1,3-dioxoisoindol-2-yl)methyl]-4-oxoazetidin-3-yl]carbamic acid is sourced from PubChem (CID 118379364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).