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

C37H49F4N3O9 — CID 168884516

About tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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 168884516) has the molecular formula C37H49F4N3O9 and a molecular weight of 755.80 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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: 168884516
• Molecular Formula: C37H49F4N3O9
• Molecular Weight: 755.80 g/mol
• Exact Mass: 755.34
• IUPAC Name: tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: COCCN(C[C@H]1Cc2c(cc(OCc3ccccc3)c(N(CC(=O)OC(C)(C)C)C(=O)C(F)(F)F)c2F)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C37H49F4N3O9/c1-34(2,3)51-28(45)21-43(31(46)37(39,40)41)30-27(50-22-23-14-12-11-13-15-23)19-26-25(29(30)38)18-24(44(26)33(48)53-36(7,8)9)20-42(16-17-49-10)32(47)52-35(4,5)6/h11-15,19,24H,16-18,20-22H2,1-10H3/t24-/m1/s1
• InChIKey: SKPMHDBCWJIXDB-XMMPIXPASA-N
• XLogP: 7.19
• TPSA: 124.15 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.80
LogP ≤ 5	7.19
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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884516) is tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is COCCN(C[C@H]1Cc2c(cc(OCc3ccccc3)c(N(CC(=O)OC(C)(C)C)C(=O)C(F)(F)F)c2F)N1C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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 SKPMHDBCWJIXDB-XMMPIXPASA-N. The full InChI is InChI=1S/C37H49F4N3O9/c1-34(2,3)51-28(45)21-43(31(46)37(39,40)41)30-27(50-22-23-14-12-11-13-15-23)19-26-25(29(30)38)18-24(44(26)33(48)53-36(7,8)9)20-42(16-17-49-10)32(47)52-35(4,5)6/h11-15,19,24H,16-18,20-22H2,1-10H3/t24-/m1/s1.

What are the key properties of tert-butyl (2R)-4-fluoro-2-[[2-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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 755.80 g/mol, XLogP of 7.19, 11 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-methoxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]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 168884516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).