methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate

C32H35F3N2O6S — CID 58020533

About methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate

methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate (PubChem CID 58020533) has the molecular formula C32H35F3N2O6S and a molecular weight of 632.70 g/mol. Its IUPAC name is methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate
• PubChem CID: 58020533
• Molecular Formula: C32H35F3N2O6S
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.22
• IUPAC Name: methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc(C)c21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H35F3N2O6S/c1-19-14-22(42-18-23-16-24(20-10-8-7-9-11-20)28(44-23)32(33,34)35)15-21-12-13-37(27(19)21)29(39)25(17-26(38)41-6)36(5)30(40)43-31(2,3)4/h7-11,14-16,25H,12-13,17-18H2,1-6H3/t25-/m1/s1
• InChIKey: GIWHTUDJOOGBOL-RUZDIDTESA-N
• XLogP: 7.01
• TPSA: 85.38 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.70
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate?

The IUPAC name of methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate (CID 58020533) is methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate?

The canonical SMILES for methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1CCc2cc(OCc3cc(-c4ccccc4)c(C(F)(F)F)s3)cc(C)c21)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate?

The InChIKey is GIWHTUDJOOGBOL-RUZDIDTESA-N. The full InChI is InChI=1S/C32H35F3N2O6S/c1-19-14-22(42-18-23-16-24(20-10-8-7-9-11-20)28(44-23)32(33,34)35)15-21-12-13-37(27(19)21)29(39)25(17-26(38)41-6)36(5)30(40)43-31(2,3)4/h7-11,14-16,25H,12-13,17-18H2,1-6H3/t25-/m1/s1.

What are the key properties of methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate?

methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate has a molecular weight of 632.70 g/mol, XLogP of 7.01, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-[7-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-4-oxobutanoate is sourced from PubChem (CID 58020533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).