methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

C31H40F2N2O7 — CID 162554438

About methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate

methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (PubChem CID 162554438) has the molecular formula C31H40F2N2O7 and a molecular weight of 590.66 g/mol. Its IUPAC name is methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
• PubChem CID: 162554438
• Molecular Formula: C31H40F2N2O7
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.28
• IUPAC Name: methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate
• SMILES: COC(=O)C[C@H](C(=O)N1CCc2c1ccc(OCc1ccc(C(C)C)c(OC(F)F)c1)c2C)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C31H40F2N2O7/c1-18(2)21-10-9-20(15-26(21)41-29(32)33)17-40-25-12-11-23-22(19(25)3)13-14-35(23)28(37)24(16-27(36)39-8)34(7)30(38)42-31(4,5)6/h9-12,15,18,24,29H,13-14,16-17H2,1-8H3/t24-/m1/s1
• InChIKey: UXOLMBVZUMUZNU-XMMPIXPASA-N
• XLogP: 5.99
• TPSA: 94.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The IUPAC name of methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate (CID 162554438) is methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate.

What is the SMILES notation for methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The canonical SMILES for methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is COC(=O)C[C@H](C(=O)N1CCc2c1ccc(OCc1ccc(C(C)C)c(OC(F)F)c1)c2C)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

The InChIKey is UXOLMBVZUMUZNU-XMMPIXPASA-N. The full InChI is InChI=1S/C31H40F2N2O7/c1-18(2)21-10-9-20(15-26(21)41-29(32)33)17-40-25-12-11-23-22(19(25)3)13-14-35(23)28(37)24(16-27(36)39-8)34(7)30(38)42-31(4,5)6/h9-12,15,18,24,29H,13-14,16-17H2,1-8H3/t24-/m1/s1.

What are the key properties of methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate?

methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate has a molecular weight of 590.66 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-4-[5-[[3-(difluoromethoxy)-4-propan-2-ylphenyl]methoxy]-4-methyl-2,3-dihydroindol-1-yl]-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxobutanoate is sourced from PubChem (CID 162554438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).