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

C27H28F6N2O6 — CID 58020654

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

(3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (PubChem CID 58020654) has the molecular formula C27H28F6N2O6 and a molecular weight of 590.52 g/mol. Its IUPAC name is (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
• PubChem CID: 58020654
• Molecular Formula: C27H28F6N2O6
• Molecular Weight: 590.52 g/mol
• Exact Mass: 590.19
• IUPAC Name: (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21
• InChI: InChI=1S/C27H28F6N2O6/c1-25(2,3)41-24(39)34(4)21(13-22(36)37)23(38)35-10-9-15-11-18(7-8-20(15)35)40-14-16-5-6-17(26(28,29)30)12-19(16)27(31,32)33/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,36,37)/t21-/m1/s1
• InChIKey: QDKFTQUCKFHURT-OAQYLSRUSA-N
• XLogP: 5.90
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.52
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid (CID 58020654) is (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid.

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

The canonical SMILES for (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is CN(C(=O)OC(C)(C)C)[C@H](CC(=O)O)C(=O)N1CCc2cc(OCc3ccc(C(F)(F)F)cc3C(F)(F)F)ccc21.

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

The InChIKey is QDKFTQUCKFHURT-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H28F6N2O6/c1-25(2,3)41-24(39)34(4)21(13-22(36)37)23(38)35-10-9-15-11-18(7-8-20(15)35)40-14-16-5-6-17(26(28,29)30)12-19(16)27(31,32)33/h5-8,11-12,21H,9-10,13-14H2,1-4H3,(H,36,37)/t21-/m1/s1.

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

(3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid has a molecular weight of 590.52 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[5-[[2,4-bis(trifluoromethyl)phenyl]methoxy]-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 58020654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).