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265989-39-7

265989-39-7 | 1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-

CAS No: 265989-39-7 Catalog No: AG002TTK MDL No:

Product Description

Catalog Number:
AG002TTK
Chemical Name:
1,3-Dioxane-4-acetic acid, 6-[2-[2-(4-fluorophenyl)-5-(1-methylethyl)-3-phenyl-4-[[[2-(phenylmethoxy)phenyl]amino]carbonyl]-1H-pyrrol-1-yl]ethyl]-2,2-dimethyl-, 1,1-dimethylethyl ester, (4R,6R)-
CAS Number:
265989-39-7
Molecular Formula:
C47H53FN2O6
Molecular Weight:
760.9319
IUPAC Name:
tert-butyl 2-[(4R,6R)-6-[2-[2-(4-fluorophenyl)-3-phenyl-4-[(2-phenylmethoxyphenyl)carbamoyl]-5-propan-2-ylpyrrol-1-yl]ethyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetate
InChI:
InChI=1S/C47H53FN2O6/c1-31(2)43-42(45(52)49-38-20-14-15-21-39(38)53-30-32-16-10-8-11-17-32)41(33-18-12-9-13-19-33)44(34-22-24-35(48)25-23-34)50(43)27-26-36-28-37(55-47(6,7)54-36)29-40(51)56-46(3,4)5/h8-25,31,36-37H,26-30H2,1-7H3,(H,49,52)/t36-,37-/m1/s1
InChI Key:
VSSGOSXIVDYLJF-FZNHDDJXSA-N
SMILES:
O=C(OC(C)(C)C)C[C@H]1C[C@@H](CCn2c(C(C)C)c(c(c2c2ccc(cc2)F)c2ccccc2)C(=O)Nc2ccccc2OCc2ccccc2)OC(O1)(C)C

Properties

Complexity:
1240  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
2  
Defined Bond Stereocenter Count:
0
Exact Mass:
760.389g/mol
Formal Charge:
0
Heavy Atom Count:
56  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
760.947g/mol
Monoisotopic Mass:
760.389g/mol
Rotatable Bond Count:
15  
Topological Polar Surface Area:
88A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.3  

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