1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

C₄₀H₄₇FN₂O₅CAS 125971-95-1654.82 g/mol

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Acetal Aryl halide Ester Ether

Properties

Molecular formula: C₄₀H₄₇FN₂O₅
Molar mass: 654.82 g/mol
Exact mass: 654.3469 Da
logP: 9.75Crippen estimate
Polar surface area: 82.3 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 10
Stereocentres: R, Rin SMILES atom order

Identifiers

CAS number

125971-95-1

SMILES

CC(C)c1c(C(O)=Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H]1C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O1

InChIKey

NPPZOMYSGNZDKY-ROJLCIKYSA-N

InChI

InChI=1S/C40H47FN2O5/c1-26(2)36-35(38(45)42-30-16-12-9-13-17-30)34(27-14-10-8-11-15-27)37(28-18-20-29(41)21-19-28)43(36)23-22-31-24-32(47-40(6,7)46-31)25-33(44)48-39(3,4)5/h8-21,26,31-32H,22-25H2,1-7H3,(H,42,45)/t31-,32-/m1/s1

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Names and synonyms

2 names

1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R-cis)-

Work with 1,1-Dimethylethyl (4R,6R)-6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxane-4-acetate

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

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