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1007882-23-6 | 1-Pyrrolidinecarboxylic acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-1H-iMidazole-5,2-diyl)bis-, 1,1'-bis(1,1-diMethylethyl) ester, (2S,2'S)-
CAS No: 1007882-23-6 Catalog No: AG0002VK MDL No:MFCD28404669
Product Description
Catalog Number:
AG0002VK
Chemical Name:
1-Pyrrolidinecarboxylic acid, 2,2'-([1,1'-biphenyl]-4,4'-diyldi-1H-iMidazole-5,2-diyl)bis-, 1,1'-bis(1,1-diMethylethyl) ester, (2S,2'S)-
CAS Number:
1007882-23-6
Molecular Formula:
C36H44N6O4
Molecular Weight:
624.7724
MDL Number:
MFCD28404669
IUPAC Name:
tert-butyl (2S)-2-[5-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
InChI:
InChI=1S/C36H44N6O4/c1-35(2,3)45-33(43)41-19-7-9-29(41)31-37-21-27(39-31)25-15-11-23(12-16-25)24-13-17-26(18-14-24)28-22-38-32(40-28)30-10-8-20-42(30)34(44)46-36(4,5)6/h11-18,21-22,29-30H,7-10,19-20H2,1-6H3,(H,37,39)(H,38,40)/t29-,30-/m0/s1
InChI Key:
WPMTYMFNINZZHE-KYJUHHDHSA-N
SMILES:
O=C(N1CCC[C@H]1c1ncc([nH]1)c1ccc(cc1)c1ccc(cc1)c1cnc([nH]1)[C@@H]1CCCN1C(=O)OC(C)(C)C)OC(C)(C)C
Properties
Complexity:
962
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
624.342g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
624.786g/mol
Monoisotopic Mass:
624.342g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
Literature
| Title | Journal |
|---|---|
| Hepatitis C virus NS5A replication complex inhibitors. Part 6: Discovery of a novel and highly potent biarylimidazole chemotype with inhibitory activity toward genotypes 1a and 1b replicons. | Journal of medicinal chemistry 20140313 |
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