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1001667-23-7 | 2-Pyrrolidinecarboxamide, N-[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-1-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]butyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (2S,4R)-
CAS No: 1001667-23-7 Catalog No: AG00014I MDL No:
Product Description
Catalog Number:
AG00014I
Chemical Name:
2-Pyrrolidinecarboxamide, N-[(1R,2S)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-1-oxo-2-[2-oxo-2-(1-piperidinyl)ethyl]butyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (2S,4R)-
CAS Number:
1001667-23-7
Molecular Formula:
C43H53N5O8S
Molecular Weight:
799.9746
IUPAC Name:
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)butanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxamide
InChI:
InChI=1S/C43H53N5O8S/c1-6-28-25-43(28,41(52)46-57(53,54)31-16-17-31)45-39(50)36-22-30(26-48(36)40(51)33(42(2,3)4)23-38(49)47-19-11-8-12-20-47)56-37-24-34(27-13-9-7-10-14-27)44-35-21-29(55-5)15-18-32(35)37/h6-7,9-10,13-15,18,21,24,28,30-31,33,36H,1,8,11-12,16-17,19-20,22-23,25-26H2,2-5H3,(H,45,50)(H,46,52)/t28-,30-,33-,36+,43-/m1/s1
InChI Key:
MHFMTUBUVQZIRE-WINRQGAFSA-N
SMILES:
COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@H](N(C1)C(=O)[C@H](C(C)(C)C)CC(=O)N1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)c1ccccc1
UNII:
2ND9V3MN6O
Properties
Complexity:
1610
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
799.361g/mol
Formal Charge:
0
Heavy Atom Count:
57
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
799.984g/mol
Monoisotopic Mass:
799.361g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
173A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.2
Literature
| Title | Journal |
|---|---|
| Peptide backbone replacement of hepatitis C virus NS3 serine protease C-terminal cleavage product analogs: discovery of potent succinamide inhibitors. | Bioorganic & medicinal chemistry letters 20130801 |
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