tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

C41H46FN3O8S — CID 162756723

About tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate

tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (PubChem CID 162756723) has the molecular formula C41H46FN3O8S and a molecular weight of 759.90 g/mol. Its IUPAC name is tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
• PubChem CID: 162756723
• Molecular Formula: C41H46FN3O8S
• Molecular Weight: 759.90 g/mol
• Exact Mass: 759.30
• IUPAC Name: tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate
• SMILES: C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)[C@@H](O)[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2
• InChI: InChI=1S/C41H46FN3O8S/c1-5-23-51-40(48)43-54(49,50)45(27-35(46)53-41(2,3)4)38-34(52-28-31-19-13-8-14-20-31)24-32-21-22-33(39(47)36(32)37(38)42)44(25-29-15-9-6-10-16-29)26-30-17-11-7-12-18-30/h5-20,24,33,39,47H,1,21-23,25-28H2,2-4H3,(H,43,48)/t33-,39+/m1/s1
• InChIKey: BAURLLVSYLLEDV-GDYKHXCGSA-N
• XLogP: 6.76
• TPSA: 134.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.90
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?

The IUPAC name of tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate (CID 162756723) is tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate.

What is the SMILES notation for tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?

The canonical SMILES for tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)[C@@H](O)[C@H](N(Cc1ccccc1)Cc1ccccc1)CC2.

What is the InChIKey of tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?

The InChIKey is BAURLLVSYLLEDV-GDYKHXCGSA-N. The full InChI is InChI=1S/C41H46FN3O8S/c1-5-23-51-40(48)43-54(49,50)45(27-35(46)53-41(2,3)4)38-34(52-28-31-19-13-8-14-20-31)24-32-21-22-33(39(47)36(32)37(38)42)44(25-29-15-9-6-10-16-29)26-30-17-11-7-12-18-30/h5-20,24,33,39,47H,1,21-23,25-28H2,2-4H3,(H,43,48)/t33-,39+/m1/s1.

What are the key properties of tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate?

tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate has a molecular weight of 759.90 g/mol, XLogP of 6.76, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[(7R,8R)-7-(dibenzylamino)-1-fluoro-8-hydroxy-3-phenylmethoxy-5,6,7,8-tetrahydronaphthalen-2-yl]-(prop-2-enoxycarbonylsulfamoyl)amino]acetate is sourced from PubChem (CID 162756723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).