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

C30H31F3N2O6S — CID 68830918

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

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (PubChem CID 68830918) has the molecular formula C30H31F3N2O6S and a molecular weight of 604.65 g/mol. Its IUPAC name is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
• PubChem CID: 68830918
• Molecular Formula: C30H31F3N2O6S
• Molecular Weight: 604.65 g/mol
• Exact Mass: 604.19
• IUPAC Name: 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
• SMILES: CN(C(=O)OC(C)(C)C)C(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21)C(=O)O
• InChI: InChI=1S/C30H31F3N2O6S/c1-29(2,3)41-28(39)34(4)24(27(37)38)16-25(36)35-13-12-19-14-20(10-11-23(19)35)40-17-21-15-22(18-8-6-5-7-9-18)26(42-21)30(31,32)33/h5-11,14-15,24H,12-13,16-17H2,1-4H3,(H,37,38)
• InChIKey: WCEIFSDAONJCAM-UHFFFAOYSA-N
• XLogP: 6.61
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.65
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid (CID 68830918) is 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid.

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

The canonical SMILES for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is CN(C(=O)OC(C)(C)C)C(CC(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)ccc21)C(=O)O.

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

The InChIKey is WCEIFSDAONJCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N2O6S/c1-29(2,3)41-28(39)34(4)24(27(37)38)16-25(36)35-13-12-19-14-20(10-11-23(19)35)40-17-21-15-22(18-8-6-5-7-9-18)26(42-21)30(31,32)33/h5-11,14-15,24H,12-13,16-17H2,1-4H3,(H,37,38).

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

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid has a molecular weight of 604.65 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid is sourced from PubChem (CID 68830918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).