methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate

C30H33F3N4O6 — CID 140545453

About methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate

methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate (PubChem CID 140545453) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 g/mol. Its IUPAC name is methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• PubChem CID: 140545453
• Molecular Formula: C30H33F3N4O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.24
• IUPAC Name: methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
• SMILES: COC(=O)[C@@H](CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H33F3N4O6/c1-29(2,3)43-28(40)35(4)24(27(39)41-5)17-26(38)36-14-13-19-15-22(11-12-23(19)36)42-18-20-16-25(30(31,32)33)37(34-20)21-9-7-6-8-10-21/h6-12,15-16,24H,13-14,17-18H2,1-5H3/t24-/m1/s1
• InChIKey: BWCNLBAHWBAZMQ-XMMPIXPASA-N
• XLogP: 5.16
• TPSA: 103.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate (CID 140545453) is methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate.

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

The canonical SMILES for methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate is COC(=O)[C@@H](CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)N(C)C(=O)OC(C)(C)C.

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

The InChIKey is BWCNLBAHWBAZMQ-XMMPIXPASA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-29(2,3)43-28(40)35(4)24(27(39)41-5)17-26(38)36-14-13-19-15-22(11-12-23(19)36)42-18-20-16-25(30(31,32)33)37(34-20)21-9-7-6-8-10-21/h6-12,15-16,24H,13-14,17-18H2,1-5H3/t24-/m1/s1.

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

methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate has a molecular weight of 602.61 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate is sourced from PubChem (CID 140545453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).