2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide

C28H37BrFN3O8S — CID 87284577

About 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide

2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide (PubChem CID 87284577) has the molecular formula C28H37BrFN3O8S and a molecular weight of 674.59 g/mol. Its IUPAC name is 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide.

Molecular Properties

• Compound Name: 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide
• PubChem CID: 87284577
• Molecular Formula: C28H37BrFN3O8S
• Molecular Weight: 674.59 g/mol
• Exact Mass: 673.15
• IUPAC Name: 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide
• SMILES: Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(CN(CC(=O)O)S(C)(=O)=O)c(O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H36FN3O8S.BrH/c1-7-39-21-11-17-12-31(27(30)23(17)24(29)26(21)40-8-2)14-20(33)16-9-18(25(36)19(10-16)28(3,4)5)13-32(15-22(34)35)41(6,37)38;/h9-11,30,36H,7-8,12-15H2,1-6H3,(H,34,35);1H/b30-27-
• InChIKey: XBQJHNWITNMHDL-NHUYCKTKSA-N
• XLogP: 4.07
• TPSA: 157.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide?

The IUPAC name of 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide (CID 87284577) is 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide.

What is the SMILES notation for 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide?

The canonical SMILES for 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide is Br.[H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1cc(CN(CC(=O)O)S(C)(=O)=O)c(O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide?

The InChIKey is XBQJHNWITNMHDL-NHUYCKTKSA-N. The full InChI is InChI=1S/C28H36FN3O8S.BrH/c1-7-39-21-11-17-12-31(27(30)23(17)24(29)26(21)40-8-2)14-20(33)16-9-18(25(36)19(10-16)28(3,4)5)13-32(15-22(34)35)41(6,37)38;/h9-11,30,36H,7-8,12-15H2,1-6H3,(H,34,35);1H/b30-27-;.

What are the key properties of 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide?

2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide has a molecular weight of 674.59 g/mol, XLogP of 4.07, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-tert-butyl-5-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]-2-hydroxyphenyl]methyl-methylsulfonylamino]acetic acid;hydrobromide is sourced from PubChem (CID 87284577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).