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

C32H38F7N3O6 — CID 168884543

IUPACtert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNCCC(F)(F)F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H38F7N3O6/c1-29(2,3)47-24(43)17-41(27(44)32(37,38)39)26-23(46-18-19-10-8-7-9-11-19)15-22-21(25(26)33)14-20(16-40-13-12-31(34,35)36)42(22)28(45)48-30(4,5)6/h7-11,15,20,40H,12-14,16-18H2,1-6H3/t20-/m1/s1
InChIKeyZLTYEYGAAGXZRX-HXUWFJFHSA-N
MW693.66 g/mol
LogP6.85
Rot. Bonds10

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

tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 168884543) has the molecular formula C32H38F7N3O6 and a molecular weight of 693.66 g/mol. Its IUPAC name is tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate
PubChem CID168884543
Molecular FormulaC32H38F7N3O6
Molecular Weight693.66 g/mol
Exact Mass693.26
IUPAC Nametert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate
SMILESCC(C)(C)OC(=O)CN(C(=O)C(F)(F)F)c1c(OCc2ccccc2)cc2c(c1F)C[C@H](CNCCC(F)(F)F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C32H38F7N3O6/c1-29(2,3)47-24(43)17-41(27(44)32(37,38)39)26-23(46-18-19-10-8-7-9-11-19)15-22-21(25(26)33)14-20(16-40-13-12-31(34,35)36)42(22)28(45)48-30(4,5)6/h7-11,15,20,40H,12-14,16-18H2,1-6H3/t20-/m1/s1
InChIKeyZLTYEYGAAGXZRX-HXUWFJFHSA-N
XLogP6.85
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.66
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl (2R)-2-[(4,4-difluorobutylamino)methyl]-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884337
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884356
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
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
tert-butyl 8-fluoro-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-4-methylidene-6-phenylmethoxy-1,3-dihydroisoquinoline-2-carboxylate
CID 155103574
tert-butyl (2R)-4-fluoro-2-[[(2-methylpropan-2-yl)oxycarbonyl-propylamino]methyl]-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2,3-dihydroindole-1-carboxylate
CID 168884355
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
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
methyl 2-[4-bromo-2-fluoro-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 155618406
methyl 2-[2-fluoro-4-formyl-3-[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]-6-phenylmethoxy-N-(2,2,2-trifluoroacetyl)anilino]acetate
CID 175214497
(2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(prop-2-enoxycarbonylsulfamoyl)amino]-6-phenylmethoxy-2-[tri(propan-2-yl)silyloxymethyl]-2,3-dihydroindole-1-carboxylic acid
CID 174048853
8-fluoro-4-(imidazole-1-carbonylsulfanyloxy)-7-[(2-methoxy-2-oxoethyl)-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 175214460

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate (CID 168884543) is tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-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](CNCCC(F)(F)F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is ZLTYEYGAAGXZRX-HXUWFJFHSA-N. The full InChI is InChI=1S/C32H38F7N3O6/c1-29(2,3)47-24(43)17-41(27(44)32(37,38)39)26-23(46-18-19-10-8-7-9-11-19)15-22-21(25(26)33)14-20(16-40-13-12-31(34,35)36)42(22)28(45)48-30(4,5)6/h7-11,15,20,40H,12-14,16-18H2,1-6H3/t20-/m1/s1.
What are the key properties of tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate?
tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 693.66 g/mol, XLogP of 6.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-fluoro-5-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]-6-phenylmethoxy-2-[(3,3,3-trifluoropropylamino)methyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 168884543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).