Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid

C₆₅H₆₈F₆N₄O₁₂ — CID 158617095

About Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid

Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 158617095) has the molecular formula C₆₅H₆₈F₆N₄O₁₂ and a molecular weight of 1211.26 g/mol. Its IUPAC name is methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
• PubChem CID: 158617095
• Molecular Formula: C₆₅H₆₈F₆N₄O₁₂
• Molecular Weight: 1211.26 g/mol
• Exact Mass: 1210.47
• IUPAC Name: methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21.COC(=O)C[C@H](C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C33H35F3N2O6.C32H33F3N2O6/c1-32(2,3)44-31(41)37(4)28(19-29(39)42-5)30(40)38-16-15-23-18-24(12-14-27(23)38)43-20-21-11-13-25(22-9-7-6-8-10-22)26(17-21)33(34,35)36;1-31(2,3)43-30(41)36(4)27(18-28(38)39)29(40)37-15-14-22-17-23(11-13-26(22)37)42-19-20-10-12-24(21-8-6-5-7-9-21)25(16-20)32(33,34)35/h6-14,17-18,28H,15-16,19-20H2,1-5H3;5-13,16-17,27H,14-15,18-19H2,1-4H3,(H,38,39)/t28-;27-/m11/s1
• InChIKey: HXNIADYTTXORRW-SHODFGDASA-N
• XLogP: 13.19
• TPSA: 181.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1211.26
LogP ≤ 5	13.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?

The IUPAC name of Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (CID 158617095) is methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

What is the SMILES notation for Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?

The canonical SMILES for Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21.COC(=O)C[C@H](C(=O)N1CCc2cc(OCc3ccc(-c4ccccc4)c(C(F)(F)F)c3)ccc21)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?

The InChIKey is HXNIADYTTXORRW-SHODFGDASA-N. The full InChI is InChI=1S/C33H35F3N2O6.C32H33F3N2O6/c1-32(2,3)44-31(41)37(4)28(19-29(39)42-5)30(40)38-16-15-23-18-24(12-14-27(23)38)43-20-21-11-13-25(22-9-7-6-8-10-22)26(17-21)33(34,35)36;1-31(2,3)43-30(41)36(4)27(18-28(38)39)29(40)37-15-14-22-17-23(11-13-26(22)37)42-19-20-10-12-24(21-8-6-5-7-9-21)25(16-20)32(33,34)35/h6-14,17-18,28H,15-16,19-20H2,1-5H3;5-13,16-17,27H,14-15,18-19H2,1-4H3,(H,38,39)/t28-;27-/m11/s1.

What are the key properties of Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid?

Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 1211.26 g/mol, XLogP of 13.19, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoate;(3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-3-(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 158617095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158617095 — identifiers, structure, computed properties (public domain)

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