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1258226-87-7 | L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-
CAS No: 1258226-87-7 Catalog No: AG000OS1 MDL No:MFCD28386270
Product Description
Catalog Number:
AG000OS1
Chemical Name:
L-Prolinamide, 2,2'-[[(2S,5S)-1-[4-(1,1-dimethylethyl)phenyl]-2,5-pyrrolidinediyl]di-4,1-phenylene]bis[N-(methoxycarbonyl)-L-valyl-
CAS Number:
1258226-87-7
Molecular Formula:
C50H67N7O8
Molecular Weight:
894.1091
MDL Number:
MFCD28386270
IUPAC Name:
methyl N-[(2S)-1-[(2S)-2-[[4-[(2S,5S)-1-(4-tert-butylphenyl)-5-[4-[[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]phenyl]pyrrolidin-2-yl]phenyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C50H67N7O8/c1-30(2)42(53-48(62)64-8)46(60)55-28-10-12-40(55)44(58)51-35-20-14-32(15-21-35)38-26-27-39(57(38)37-24-18-34(19-25-37)50(5,6)7)33-16-22-36(23-17-33)52-45(59)41-13-11-29-56(41)47(61)43(31(3)4)54-49(63)65-9/h14-25,30-31,38-43H,10-13,26-29H2,1-9H3,(H,51,58)(H,52,59)(H,53,62)(H,54,63)/t38-,39-,40-,41-,42-,43-/m0/s1
InChI Key:
PIDFDZJZLOTZTM-KHVQSSSXSA-N
SMILES:
COC(=O)N[C@H](C(=O)N1CCC[C@]1(C(=O)N)c1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[C@]1(CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)C(=O)N)C(C)C
UNII:
2302768XJ8
Properties
Complexity:
1540
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
6
Defined Bond Stereocenter Count:
0
Exact Mass:
893.505g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
894.127g/mol
Monoisotopic Mass:
893.505g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
179A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
Literature
| Title | Journal |
|---|---|
| Resistance Mechanisms in Hepatitis C Virus: implications for Direct-Acting Antiviral Use. | Drugs 20170701 |
| Metabolism and Disposition of Pan-Genotypic Inhibitor of Hepatitis C Virus NS5A Ombitasvir in Humans. | Drug metabolism and disposition: the biological fate of chemicals 20160801 |
| Ombitasvir/Paritaprevir/Ritonavir: A Review in Chronic HCV Genotype 4 Infection. | Drugs 20160801 |
| Interferon-free therapy for hepatitis C: The hurdles amid a golden era. | Digestive and liver disease : official journal of the Italian Society of Gastroenterology and the Italian Association for the Study of the Liver 20150901 |
| Ombitasvir/paritaprevir/ritonavir and dasabuvir tablets for hepatitis C virus genotype 1 infection. | The Annals of pharmacotherapy 20150501 |
| Dasabuvir : a new direct antiviral agent for the treatment of hepatitis C. | Expert opinion on pharmacotherapy 20150301 |
| An update on the management of chronic hepatitis C: 2015 Consensus guidelines from the Canadian Association for the Study of the Liver. | Canadian journal of gastroenterology & hepatology 20150101 |
| Discovery of ABT-267, a pan-genotypic inhibitor of HCV NS5A. | Journal of medicinal chemistry 20140313 |
| Hepatitis C virus NS5A: tales of a promiscuous protein. | The Journal of general virology 20040901 |
| Side effects of alpha interferon in chronic hepatitis C. | Hepatology (Baltimore, Md.) 19970901 |
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