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1242087-93-9 | Carbamic acid, N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-2-naphthalenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester
CAS No: 1242087-93-9 Catalog No: AG000LO2 MDL No:
Product Description
Catalog Number:
AG000LO2
Chemical Name:
Carbamic acid, N-[(1S)-1-[[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-[(methoxycarbonyl)amino]-3-methyl-1-oxobutyl]-2-pyrrolidinyl]-1H-benzimidazol-6-yl]-2-naphthalenyl]-1H-imidazol-2-yl]-1-pyrrolidinyl]carbonyl]-2-methylpropyl]-, methyl ester
CAS Number:
1242087-93-9
Molecular Formula:
C42H50N8O6
Molecular Weight:
762.8964
IUPAC Name:
methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C42H50N8O6/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-33(49)37-43-22-32(46-37)29-14-13-25-19-26(11-12-27(25)20-29)28-15-16-30-31(21-28)45-38(44-30)34-10-8-18-50(34)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,33-36H,7-10,17-18H2,1-6H3,(H,43,46)(H,44,45)(H,47,53)(H,48,54)/t33-,34-,35-,36-/m0/s1
InChI Key:
LCHMHYPWGWYXEL-ZYADHFCISA-N
SMILES:
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)ccc(c2)c1ccc2c(c1)[nH]c(n2)[C@@H]1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(C)C
UNII:
AL3G001BI8
Properties
Complexity:
1400
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
4
Defined Bond Stereocenter Count:
0
Exact Mass:
762.385g/mol
Formal Charge:
0
Heavy Atom Count:
56
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
762.912g/mol
Monoisotopic Mass:
762.385g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
175A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
Literature
| Title | Journal |
|---|---|
| Discovery of ledipasvir (GS-5885): a potent, once-daily oral NS5A inhibitor for the treatment of hepatitis C virus infection. | Journal of medicinal chemistry 20140313 |
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