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Home > Imidazoles > 1370468-36-2
1370468-36-2 | Carbamic acid, N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester
CAS No: 1370468-36-2 Catalog No: AG0012RD MDL No:
Product Description
Catalog Number:
AG0012RD
Chemical Name:
Carbamic acid, N,N'-[[(6S)-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazine-3,10-diyl]bis[1H-imidazole-5,2-diyl-(2S)-2,1-pyrrolidinediyl[(1S)-1-(1-methylethyl)-2-oxo-2,1-ethanediyl]]]bis-, C,C'-dimethyl ester
CAS Number:
1370468-36-2
Molecular Formula:
C49H55N9O7
Molecular Weight:
882.0171
IUPAC Name:
methyl N-[(2S)-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-6-phenyl-6H-indolo[1,2-c][1,3]benzoxazin-10-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
InChI:
InChI=1S/C49H55N9O7/c1-27(2)41(54-48(61)63-5)45(59)56-20-10-14-37(56)43-50-25-34(52-43)30-17-19-36-32(22-30)23-39-33-18-16-31(24-40(33)65-47(58(36)39)29-12-8-7-9-13-29)35-26-51-44(53-35)38-15-11-21-57(38)46(60)42(28(3)4)55-49(62)64-6/h7-9,12-13,16-19,22-28,37-38,41-42,47H,10-11,14-15,20-21H2,1-6H3,(H,50,52)(H,51,53)(H,54,61)(H,55,62)/t37-,38-,41-,42-,47-/m0/s1
InChI Key:
BVAZQCUMNICBAQ-PZHYSIFUSA-N
SMILES:
COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc([nH]1)c1ccc2c(c1)O[C@H](n1c2cc2c1ccc(c2)c1cnc([nH]1)C1CCCN1C(=O)[C@H](C(C)C)NC(=O)OC)c1ccccc1)C(C)C
UNII:
632L571YDK
Properties
Complexity:
1680
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
5
Defined Bond Stereocenter Count:
0
Exact Mass:
881.422g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
882.035g/mol
Monoisotopic Mass:
881.422g/mol
Rotatable Bond Count:
13
Topological Polar Surface Area:
189A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
Literature
| Title | Journal |
|---|---|
| Resistance Mechanisms in Hepatitis C Virus: implications for Direct-Acting Antiviral Use. | Drugs 20170701 |
| Elbasvir/Grazoprevir: A Review of the Latest Agent in the Fight against Hepatitis C. | International journal of hepatology 20160101 |
| 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 MK-8742: an HCV NS5A inhibitor with broad genotype activity. | ChemMedChem 20131201 |
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