tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

C40H57FN4O11S — CID 168884458

About tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 168884458) has the molecular formula C40H57FN4O11S and a molecular weight of 820.98 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• PubChem CID: 168884458
• Molecular Formula: C40H57FN4O11S
• Molecular Weight: 820.98 g/mol
• Exact Mass: 820.37
• IUPAC Name: tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CC(C)C)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H57FN4O11S/c1-13-19-52-35(47)42-57(50,51)44(24-32(46)54-38(4,5)6)34-31(53-25-27-17-15-14-16-18-27)21-30-29(33(34)41)20-28(45(30)37(49)56-40(10,11)12)23-43(22-26(2)3)36(48)55-39(7,8)9/h13-18,21,26,28H,1,19-20,22-25H2,2-12H3,(H,42,47)/t28-/m1/s1
• InChIKey: GFRLTTKMNMLDOE-MUUNZHRXSA-N
• XLogP: 7.27
• TPSA: 170.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.98
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884458) is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is C=CCOC(=O)NS(=O)(=O)N(CC(=O)OC(C)(C)C)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CC(C)C)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The InChIKey is GFRLTTKMNMLDOE-MUUNZHRXSA-N. The full InChI is InChI=1S/C40H57FN4O11S/c1-13-19-52-35(47)42-57(50,51)44(24-32(46)54-38(4,5)6)34-31(53-25-27-17-15-14-16-18-27)21-30-29(33(34)41)20-28(45(30)37(49)56-40(10,11)12)23-43(22-26(2)3)36(48)55-39(7,8)9/h13-18,21,26,28H,1,19-20,22-25H2,2-12H3,(H,42,47)/t28-/m1/s1.

What are the key properties of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 820.98 g/mol, XLogP of 7.27, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).