methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate

C42H47ClF4N2O6Si — CID 91125978

About methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate (PubChem CID 91125978) has the molecular formula C42H47ClF4N2O6Si and a molecular weight of 815.38 g/mol. Its IUPAC name is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate.

Molecular Properties

• Compound Name: methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate
• PubChem CID: 91125978
• Molecular Formula: C42H47ClF4N2O6Si
• Molecular Weight: 815.38 g/mol
• Exact Mass: 814.28
• IUPAC Name: methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate
• SMILES: COC(=O)C[C@@H](CC(=O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2ccc(OC(F)(F)F)c(Cl)c2)n1C(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H47ClF4N2O6Si/c1-26(2)49-34(20-19-31(50)23-32(24-36(51)53-6)55-56(7,8)41(3,4)5)37(29-15-17-30(44)18-16-29)38(28-12-10-9-11-13-28)39(49)40(52)48-25-27-14-21-35(33(43)22-27)54-42(45,46)47/h9-22,26,32H,23-25H2,1-8H3,(H,48,52)/t32-/m1/s1
• InChIKey: BEBHXPUNRFVPJU-JGCGQSQUSA-N
• XLogP: 10.95
• TPSA: 95.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.38
LogP ≤ 5	10.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate?

The IUPAC name of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate (CID 91125978) is methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate.

What is the SMILES notation for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate?

The canonical SMILES for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate is COC(=O)C[C@@H](CC(=O)C=Cc1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)NCc2ccc(OC(F)(F)F)c(Cl)c2)n1C(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate?

The InChIKey is BEBHXPUNRFVPJU-JGCGQSQUSA-N. The full InChI is InChI=1S/C42H47ClF4N2O6Si/c1-26(2)49-34(20-19-31(50)23-32(24-36(51)53-6)55-56(7,8)41(3,4)5)37(29-15-17-30(44)18-16-29)38(28-12-10-9-11-13-28)39(49)40(52)48-25-27-14-21-35(33(43)22-27)54-42(45,46)47/h9-22,26,32H,23-25H2,1-8H3,(H,48,52)/t32-/m1/s1.

What are the key properties of methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate?

methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate has a molecular weight of 815.38 g/mol, XLogP of 10.95, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-7-[5-[[3-chloro-4-(trifluoromethoxy)phenyl]methylcarbamoyl]-3-(4-fluorophenyl)-4-phenyl-1-propan-2-ylpyrrol-2-yl]-5-oxohept-6-enoate is sourced from PubChem (CID 91125978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).