tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

C44H47FN2O5 — CID 59700307

IUPACtert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C44H47FN2O5/c1-29(2)40-39(42(49)46-34-19-13-8-14-20-34)38(30-15-9-6-10-16-30)41(31-21-23-33(45)24-22-31)47(40)26-25-35-27-36(28-37(48)52-44(3,4)5)51-43(50-35)32-17-11-7-12-18-32/h6-24,29,35-36,43H,25-28H2,1-5H3,(H,46,49)/t35-,36-,43-/m1/s1
InChIKeyYILGAPIZORLDIK-GOISPEMPSA-N
MW702.87 g/mol
LogP10.33
Rot. Bonds11

About tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (PubChem CID 59700307) has the molecular formula C44H47FN2O5 and a molecular weight of 702.87 g/mol. Its IUPAC name is tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
PubChem CID59700307
Molecular FormulaC44H47FN2O5
Molecular Weight702.87 g/mol
Exact Mass702.35
IUPAC Nametert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1
InChIInChI=1S/C44H47FN2O5/c1-29(2)40-39(42(49)46-34-19-13-8-14-20-34)38(30-15-9-6-10-16-30)41(31-21-23-33(45)24-22-31)47(40)26-25-35-27-36(28-37(48)52-44(3,4)5)51-43(50-35)32-17-11-7-12-18-32/h6-24,29,35-36,43H,25-28H2,1-5H3,(H,46,49)/t35-,36-,43-/m1/s1
InChIKeyYILGAPIZORLDIK-GOISPEMPSA-N
XLogP10.33
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.87
LogP ≤ 510.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate (CID 59700307) is tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)O[C@H](c2ccccc2)O1.
What is the InChIKey of tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
The InChIKey is YILGAPIZORLDIK-GOISPEMPSA-N. The full InChI is InChI=1S/C44H47FN2O5/c1-29(2)40-39(42(49)46-34-19-13-8-14-20-34)38(30-15-9-6-10-16-30)41(31-21-23-33(45)24-22-31)47(40)26-25-35-27-36(28-37(48)52-44(3,4)5)51-43(50-35)32-17-11-7-12-18-32/h6-24,29,35-36,43H,25-28H2,1-5H3,(H,46,49)/t35-,36-,43-/m1/s1.
What are the key properties of tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate has a molecular weight of 702.87 g/mol, XLogP of 10.33, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2R,4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]ethyl]-2-phenyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 59700307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).