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MK-6169

CAT: 0013-GTR19199936Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19199936Size:25 mg
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Description
MK-6169 is a potent pan-genotypic HCV NS5A inhibitor with enhanced activity against prevalent resistance-associated substitutions. It is a valuable research tool for studying HCV replication and resistance mechanisms in both in vitro and in vivo experimental models.
CAS Number
1620479-63-1
Field of Research
Infectious Disease & Virology, Protein Biochemistry
Smiles
COC (=O) N[C@@H] (C (C) C) C (=O) N1CCC[C@H]1c1ncc ([nH]1) -c1cc (F) c2-c3cc4cc (ccc4n3C (Oc2c1) c1ccc (s1) C1CC1) -c1cnc ([nH]1) [C@@H]1CCCN1C (=O) C (NC (=O) OC) C1CCOC (C) (C) C1
Molecular Formula
C54H62FN9O8S
Molecular Weight
1016.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

CID 90299402
CAS Number1620479-63-1
PubChem CID90299402
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[6-(5-cyclopropylthiophen-2-yl)-10-[2-[(2S)-1-[2-(2,2-dimethyloxan-4-yl)-2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC54H62FN9O8S
Molecular Weight1016.2
XLogP7
Topological Polar Surface Area226
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Heavy Atom Count73
Formal Charge0
Complexity2010
SMILES
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C5=CC6=C(N5C(O4)C7=CC=C(S7)C8CC8)C=CC(=C6)C9=CN=C(N9)[C@@H]1CCCN1C(=O)C(C1CCOC(C1)(C)C)NC(=O)OC)C(=C3)F)NC(=O)OC
InChI
InChI=1S/C54H62FN9O8S/c1-28(2)45(60-52(67)69-5)49(65)62-18-7-9-38(62)48-57-27-36(59-48)32-22-34(55)44-40-23-33-21-30(13-14-37(33)64(40)51(72-41(44)24-32)43-16-15-42(73-43)29-11-12-29)35-26-56-47(58-35)39-10-8-19-63(39)50(66)46(61-53(68)70-6)31-17-20-71-54(3,4)25-31/h13-16,21-24,26-29,31,38-39,45-46,51H,7-12,17-20,25H2,1-6H3,(H,56,58)(H,57,59)(H,60,67)(H,61,68)/t31?,38-,39-,45-,46?,51?/m0/s1
InChIKey
YUFPCGICBPQXOJ-JUFMZOARSA-N
Chemical Structure
2D Structure
2D structure of CID 90299402
CAS: 1620479-63-1
CID: 90299402
Formula: C54H62FN9O8S
MW: 1016.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1016.2
XLogP37
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count14
Exact Mass1015.44260931
Monoisotopic Mass1015.44260931
Topological Polar Surface Area226 Ų
Heavy Atom Count73
Formal Charge0
Complexity2010
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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