tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

C35H45F3N2O6 — CID 140545431

About tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate

tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (PubChem CID 140545431) has the molecular formula C35H45F3N2O6 and a molecular weight of 646.75 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• PubChem CID: 140545431
• Molecular Formula: C35H45F3N2O6
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.32
• IUPAC Name: tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
• SMILES: CC(C)(C)OC(=O)N[C@H](CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21)C(=O)OC(C)(C)C
• InChI: InChI=1S/C35H45F3N2O6/c1-33(2,3)45-31(42)28(39-32(43)46-34(4,5)6)20-30(41)40-17-16-24-18-26(14-15-29(24)40)44-21-25-13-12-23(19-27(25)35(36,37)38)22-10-8-7-9-11-22/h12-15,18-19,22,28H,7-11,16-17,20-21H2,1-6H3,(H,39,43)/t28-/m1/s1
• InChIKey: DJKMPBPQNIOVLS-MUUNZHRXSA-N
• XLogP: 7.85
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The IUPAC name of tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate (CID 140545431) is tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.

What is the SMILES notation for tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The canonical SMILES for tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is CC(C)(C)OC(=O)N[C@H](CC(=O)N1CCc2cc(OCc3ccc(C4CCCCC4)cc3C(F)(F)F)ccc21)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

The InChIKey is DJKMPBPQNIOVLS-MUUNZHRXSA-N. The full InChI is InChI=1S/C35H45F3N2O6/c1-33(2,3)45-31(42)28(39-32(43)46-34(4,5)6)20-30(41)40-17-16-24-18-26(14-15-29(24)40)44-21-25-13-12-23(19-27(25)35(36,37)38)22-10-8-7-9-11-22/h12-15,18-19,22,28H,7-11,16-17,20-21H2,1-6H3,(H,39,43)/t28-/m1/s1.

What are the key properties of tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate?

tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate has a molecular weight of 646.75 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[5-[[4-cyclohexyl-2-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate is sourced from PubChem (CID 140545431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).