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Hepatitis C Virus S5A/5B

CAT: 0931-T76524-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76524-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
191529-67-6
Target
HCV Protease
Related Pathways
Microbiology/Virology, Proteases/Proteasome
Bioactivity
Hepatitis C Virus S5A/5B, a synthetic peptide substrate, replicates the NS5A/5B junction of the nonstructural protein (NS), serving as the substrate for examining HCV NS3 protease activity [1].
Smiles
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(O)=O
Molecular Formula
C81H119N19O30S2
Molecular Weight
1903.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

H-Glu-Ala-Gly-Asp-Asp-Ile-Val-Pro-Cys-Ser-Met-Ser-Tyr-Thr-Trp-Thr-Gly-Ala-OH
CAS Number191529-67-6
PubChem CID131698190
IUPAC Name(4S)-4-amino-5-[[(2S)-1-[[2-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(1S)-1-carboxyethyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Molecular FormulaC81H119N19O30S2
Molecular Weight1903.1
XLogP-7.6
Topological Polar Surface Area804
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count33
Rotatable Bond Count56
Heavy Atom Count132
Formal Charge0
Complexity4040
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](C)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C81H119N19O30S2/c1-10-37(4)63(97-72(120)52(29-61(112)113)91-69(117)51(28-60(110)111)88-58(107)32-84-66(114)38(5)87-67(115)46(82)21-22-59(108)109)78(126)96-62(36(2)3)80(128)100-24-13-16-56(100)76(124)95-55(35-131)75(123)94-53(33-101)73(121)89-48(23-25-132-9)68(116)93-54(34-102)74(122)90-49(26-42-17-19-44(105)20-18-42)70(118)99-65(41(8)104)79(127)92-50(27-43-30-83-47-15-12-11-14-45(43)47)71(119)98-64(40(7)103)77(125)85-31-57(106)86-39(6)81(129)130/h11-12,14-15,17-20,30,36-41,46,48-56,62-65,83,101-105,131H,10,13,16,21-29,31-35,82H2,1-9H3,(H,84,114)(H,85,125)(H,86,106)(H,87,115)(H,88,107)(H,89,121)(H,90,122)(H,91,117)(H,92,127)(H,93,116)(H,94,123)(H,95,124)(H,96,126)(H,97,120)(H,98,119)(H,99,118)(H,108,109)(H,110,111)(H,112,113)(H,129,130)/t37-,38-,39-,40+,41+,46-,48-,49-,50-,51-,52-,53-,54-,55-,56-,62-,63-,64-,65-/m0/s1
InChIKey
MKIGAEZXUXVXSS-UEMCXGCWSA-N
Chemical Structure
2D Structure
2D structure of H-Glu-Ala-Gly-Asp-Asp-Ile-Val-Pro-Cys-Ser-Met-Ser-Tyr-Thr-Trp-Thr-Gly-Ala-OH
CAS: 191529-67-6
CID: 131698190
Formula: C81H119N19O30S2
MW: 1903.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1903.1
XLogP3-7.6
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count33
Rotatable Bond Count56
Exact Mass1901.7811658
Monoisotopic Mass1901.7811658
Topological Polar Surface Area804 Ų
Heavy Atom Count132
Formal Charge0
Complexity4040
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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