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

C40H53F4N3O9 — CID 168884344

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

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 168884344) has the molecular formula C40H53F4N3O9 and a molecular weight of 795.87 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• PubChem CID: 168884344
• Molecular Formula: C40H53F4N3O9
• Molecular Weight: 795.87 g/mol
• Exact Mass: 795.37
• IUPAC Name: tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CC1CCOCC1)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C40H53F4N3O9/c1-37(2,3)54-31(48)23-46(34(49)40(42,43)44)33-30(53-24-26-13-11-10-12-14-26)20-29-28(32(33)41)19-27(47(29)36(51)56-39(7,8)9)22-45(35(50)55-38(4,5)6)21-25-15-17-52-18-16-25/h10-14,20,25,27H,15-19,21-24H2,1-9H3/t27-/m1/s1
• InChIKey: GEZCBVRWDDUDQE-HHHXNRCGSA-N
• XLogP: 7.97
• TPSA: 124.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.87
LogP ≤ 5	7.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884344) is tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)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-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CC1CCOCC1)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-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The InChIKey is GEZCBVRWDDUDQE-HHHXNRCGSA-N. The full InChI is InChI=1S/C40H53F4N3O9/c1-37(2,3)54-31(48)23-46(34(49)40(42,43)44)33-30(53-24-26-13-11-10-12-14-26)20-29-28(32(33)41)19-27(47(29)36(51)56-39(7,8)9)22-45(35(50)55-38(4,5)6)21-25-15-17-52-18-16-25/h10-14,20,25,27H,15-19,21-24H2,1-9H3/t27-/m1/s1.

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

tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 795.87 g/mol, XLogP of 7.97, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-ylmethyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).