(1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

C33H27BrCl2N4O8 — CID 88697135

About (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate

(1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (PubChem CID 88697135) has the molecular formula C33H27BrCl2N4O8 and a molecular weight of 758.41 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

Molecular Properties

• Compound Name: (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
• PubChem CID: 88697135
• Molecular Formula: C33H27BrCl2N4O8
• Molecular Weight: 758.41 g/mol
• Exact Mass: 756.04
• IUPAC Name: (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate
• SMILES: C=C(CCl)C(C(=O)OCN1C(=O)c2ccccc2C1=O)N1C(=O)C(NC(=O)C(c2cccc(Br)c2)N(C=O)OCc2ccccc2)C1Cl
• InChI: InChI=1S/C33H27BrCl2N4O8/c1-19(15-35)26(33(46)47-18-38-30(43)23-12-5-6-13-24(23)31(38)44)40-28(36)25(32(40)45)37-29(42)27(21-10-7-11-22(34)14-21)39(17-41)48-16-20-8-3-2-4-9-20/h2-14,17,25-28H,1,15-16,18H2,(H,37,42)
• InChIKey: OFZYJMYRNRUQIH-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	758.41
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?

The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate (CID 88697135) is (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate.

What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?

The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is C=C(CCl)C(C(=O)OCN1C(=O)c2ccccc2C1=O)N1C(=O)C(NC(=O)C(c2cccc(Br)c2)N(C=O)OCc2ccccc2)C1Cl.

What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?

The InChIKey is OFZYJMYRNRUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrCl2N4O8/c1-19(15-35)26(33(46)47-18-38-30(43)23-12-5-6-13-24(23)31(38)44)40-28(36)25(32(40)45)37-29(42)27(21-10-7-11-22(34)14-21)39(17-41)48-16-20-8-3-2-4-9-20/h2-14,17,25-28H,1,15-16,18H2,(H,37,42).

What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate?

(1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate has a molecular weight of 758.41 g/mol, XLogP of 3.93, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1,3-dioxoisoindol-2-yl)methyl 2-[3-[[2-(3-bromophenyl)-2-[formyl(phenylmethoxy)amino]acetyl]amino]-2-chloro-4-oxoazetidin-1-yl]-3-(chloromethyl)but-3-enoate is sourced from PubChem (CID 88697135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).