tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid

C57H62F6N8O10 — CID 159965231

About tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (PubChem CID 159965231) has the molecular formula C57H62F6N8O10 and a molecular weight of 1133.16 g/mol. Its IUPAC name is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• PubChem CID: 159965231
• Molecular Formula: C57H62F6N8O10
• Molecular Weight: 1133.16 g/mol
• Exact Mass: 1132.45
• IUPAC Name: tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C.O=C(O)CCNCC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21
• InChI: InChI=1S/C33H39F3N4O6.C24H23F3N4O4/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24;25-24(26,27)21-13-17(29-31(21)18-4-2-1-3-5-18)15-35-19-6-7-20-16(12-19)9-11-30(20)22(32)14-28-10-8-23(33)34/h7-13,18-19H,14-17,20-21H2,1-6H3;1-7,12-13,28H,8-11,14-15H2,(H,33,34)
• InChIKey: ODVQONOAKDVDJJ-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 199.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1133.16
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid (CID 159965231) is tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid?

The canonical SMILES for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C.O=C(O)CCNCC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21.

What is the InChIKey of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid?

The InChIKey is ODVQONOAKDVDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O6.C24H23F3N4O4/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24;25-24(26,27)21-13-17(29-31(21)18-4-2-1-3-5-18)15-35-19-6-7-20-16(12-19)9-11-30(20)22(32)14-28-10-8-23(33)34/h7-13,18-19H,14-17,20-21H2,1-6H3;1-7,12-13,28H,8-11,14-15H2,(H,33,34).

What are the key properties of tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid?

tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid has a molecular weight of 1133.16 g/mol, XLogP of 9.75, 18 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate;3-[[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoic acid is sourced from PubChem (CID 159965231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).