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Velpatasvir Impurity 4

CAT: 1299-RM-V301004-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V301004-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1493768-22-1
Synonyms
Methyl ((S) -2- ((2S,4S) -2- (5- (2- ((2S,5S) -1- ((methoxycarbonyl) -L-valyl) -5-methylpyrrolidin-2-yl) -1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl) -1H-imidazol-2-yl) -4- (methoxymethyl) pyrrolidin-1-yl) -2-oxo-1-phenylethyl) carbamate
Molecular Formula
C49H54N8O8
Molecular Weight
883.02
Target Alternative Name
Velpatasvir
Product Name Synonym
Methyl ((S) -2- ((2S,4S) -2- (5- (2- ((2S,5S) -1- ((methoxycarbonyl) -L-valyl) -5-methylpyrrolidin-2-yl) -1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-9-yl) -1H-imidazol-2-yl) -4- (methoxymethyl) pyrrolidin-1-yl) -2-oxo-1-phenylethyl) carbamate

Chemical Information

epi-Velpatasvir
CAS Number1493768-22-1
PubChem CID89911045
IUPAC Namemethyl N-[(1S)-2-[(2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
Molecular FormulaC49H54N8O8
Molecular Weight883.0
XLogP6.2
Topological Polar Surface Area193
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1690
SMILES
C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@H](C9=CC=CC=C9)NC(=O)OC)COC
InChI
InChI=1S/C49H54N8O8/c1-26(2)41(54-48(60)63-5)47(59)57-27(3)12-17-38(57)45-51-36-16-14-30-20-35-33-15-13-31(19-32(33)25-65-40(35)21-34(30)43(36)53-45)37-22-50-44(52-37)39-18-28(24-62-4)23-56(39)46(58)42(55-49(61)64-6)29-10-8-7-9-11-29/h7-11,13-16,19-22,26-28,38-39,41-42H,12,17-18,23-25H2,1-6H3,(H,50,52)(H,51,53)(H,54,60)(H,55,61)/t27-,28-,38-,39-,41-,42-/m0/s1
InChIKey
FHCUMDQMBHQXKK-LPXUKQBVSA-N
Chemical Structure
2D Structure
2D structure of epi-Velpatasvir
CAS: 1493768-22-1
CID: 89911045
Formula: C49H54N8O8
MW: 883.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight883.0
XLogP36.2
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count10
Rotatable Bond Count13
Exact Mass882.40646071
Monoisotopic Mass882.40646071
Topological Polar Surface Area193 Ų
Heavy Atom Count65
Formal Charge0
Complexity1690
Isotope Atom Count0
Defined Atom Stereocenter Count6
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
AR-V01244-01Velpatasvir Impurity 4
CS-EO-02995Velpatasvir Impurity 22
AR-V01243-01Velpatasvir Impurity 3
CS-O-54024Velpatasvir Impurity 28
CS-O-15963Velpatasvir Di Isomer Impurity
CS-O-15968Boc Velpatasvir Keto Impurity
CS-O-53863Velpatasvir impurity G (Glycine dimer impurity)
CS-O-15969Di Boc Velpatasvir impurity 1
CS-O-15970Di Boc Velpatasvir Keto impurity 1
CS-O-54023Velpatasvir 4,6-dimethoxy-1,3,5-triazin impurity

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