(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C95H117F9N6O16 — CID 160923300

About (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 160923300) has the molecular formula C95H117F9N6O16 and a molecular weight of 1769.99 g/mol. Its IUPAC name is (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
• PubChem CID: 160923300
• Molecular Formula: C95H117F9N6O16
• Molecular Weight: 1769.99 g/mol
• Exact Mass: 1768.84
• IUPAC Name: (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
• SMILES: CN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C.COC(=O)C[C@H](C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C)N(C)C(=O)OC(C)(C)C.Cc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H43F3N2O6.C33H41F3N2O6.C28H33F3N2O4/c1-21-24-16-17-39(31(41)28(19-30(40)43-6)38(5)32(42)45-33(2,3)4)27(24)14-15-29(21)44-20-22-12-13-25(23-10-8-7-9-11-23)26(18-22)34(35,36)37;1-20-23-15-16-38(30(41)27(18-29(39)40)37(5)31(42)44-32(2,3)4)26(23)13-14-28(20)43-19-21-11-12-24(22-9-7-6-8-10-22)25(17-21)33(34,35)36;1-17-20-12-13-33(27(36)23(32-2)15-26(34)35)24(20)10-11-25(17)37-16-18-8-9-21(19-6-4-3-5-7-19)22(14-18)28(29,30)31/h12-15,18,23,28H,7-11,16-17,19-20H2,1-6H3;11-14,17,22,27H,6-10,15-16,18-19H2,1-5H3,(H,39,40);8-11,14,19,23,32H,3-7,12-13,15-16H2,1-2H3,(H,34,35)/t28-;27-;23-/m111/s1
• InChIKey: SSHSEMJHSRJUED-NEOQIJGWSA-N
• XLogP: 20.16
• TPSA: 260.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1769.99
LogP ≤ 5	20.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The IUPAC name of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 160923300) is (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

What is the SMILES notation for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The canonical SMILES for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is CN[C@H](CC(=O)O)C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C.COC(=O)C[C@H](C(=O)N1CCc2c1ccc(OCc1ccc(C3CCCCC3)c(C(F)(F)F)c1)c2C)N(C)C(=O)OC(C)(C)C.Cc1c(OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc2c1CCN2C(=O)[C@@H](CC(=O)O)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The InChIKey is SSHSEMJHSRJUED-NEOQIJGWSA-N. The full InChI is InChI=1S/C34H43F3N2O6.C33H41F3N2O6.C28H33F3N2O4/c1-21-24-16-17-39(31(41)28(19-30(40)43-6)38(5)32(42)45-33(2,3)4)27(24)14-15-29(21)44-20-22-12-13-25(23-10-8-7-9-11-23)26(18-22)34(35,36)37;1-20-23-15-16-38(30(41)27(18-29(39)40)37(5)31(42)44-32(2,3)4)26(23)13-14-28(20)43-19-21-11-12-24(22-9-7-6-8-10-22)25(17-21)33(34,35)36;1-17-20-12-13-33(27(36)23(32-2)15-26(34)35)24(20)10-11-25(17)37-16-18-8-9-21(19-6-4-3-5-7-19)22(14-18)28(29,30)31/h12-15,18,23,28H,7-11,16-17,19-20H2,1-6H3;11-14,17,22,27H,6-10,15-16,18-19H2,1-5H3,(H,39,40);8-11,14,19,23,32H,3-7,12-13,15-16H2,1-2H3,(H,34,35)/t28-;27-;23-/m111/s1.

What are the key properties of (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 1769.99 g/mol, XLogP of 20.16, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-(methylamino)-4-oxobutanoic acid;(3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid;methyl (3R)-4-[5-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 160923300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).