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

C35H48F3N3O7 — CID 168884476

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

tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (PubChem CID 168884476) has the molecular formula C35H48F3N3O7 and a molecular weight of 679.78 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• PubChem CID: 168884476
• Molecular Formula: C35H48F3N3O7
• Molecular Weight: 679.78 g/mol
• Exact Mass: 679.34
• IUPAC Name: tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)CNc1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC(F)F)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H48F3N3O7/c1-33(2,3)46-28(42)19-39-30-26(45-21-22-13-11-10-12-14-22)18-25-24(29(30)38)17-23(41(25)32(44)48-35(7,8)9)20-40(16-15-27(36)37)31(43)47-34(4,5)6/h10-14,18,23,27,39H,15-17,19-21H2,1-9H3/t23-/m1/s1
• InChIKey: MFNRHAVHKCNAGG-HSZRJFAPSA-N
• XLogP: 7.72
• TPSA: 106.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.78
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate (CID 168884476) is tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate.

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

The canonical SMILES for tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is CC(C)(C)OC(=O)CNc1c(OCc2ccccc2)cc2c(c1F)C[C@H](CN(CCC(F)F)C(=O)OC(C)(C)C)N2C(=O)OC(C)(C)C.

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

The InChIKey is MFNRHAVHKCNAGG-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H48F3N3O7/c1-33(2,3)46-28(42)19-39-30-26(45-21-22-13-11-10-12-14-22)18-25-24(29(30)38)17-23(41(25)32(44)48-35(7,8)9)20-40(16-15-27(36)37)31(43)47-34(4,5)6/h10-14,18,23,27,39H,15-17,19-21H2,1-9H3/t23-/m1/s1.

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

tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate has a molecular weight of 679.78 g/mol, XLogP of 7.72, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3,3-difluoropropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).