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Velpatasvir Impurity 5

CAT: 1299-RM-V301005-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-V301005-01Size:10 mg
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CAS Number
2540585-85-9
Synonyms
Methyl ((S) -1- ((2S,5S) -2- (9- (2- ((2S,4S) -1- ((R) -2-amino-2-phenylacetyl) -4- (methoxymethyl) pyrrolidin-2-yl) -1H-imidazol-5-yl) -1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl) -5-methylpyrrolidin-1-yl) -3-methyl-1-oxobutan-2-yl) carbamate
Molecular Formula
C47H52N8O6
Molecular Weight
824.98
Target Alternative Name
Velpatasvir
Product Name Synonym
Methyl ((S) -1- ((2S,5S) -2- (9- (2- ((2S,4S) -1- ((R) -2-amino-2-phenylacetyl) -4- (methoxymethyl) pyrrolidin-2-yl) -1H-imidazol-5-yl) -1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl) -5-methylpyrrolidin-1-yl) -3-methyl-1-oxobutan-2-yl) carbamate

Chemical Information

methyl ((S)-1-((2S,5S)-2-(9-(2-((2S,4S)-1-((R)-2-amino-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CAS Number2540585-85-9
PubChem CID176487735
IUPAC Namemethyl N-[(2S)-1-[(2S,5S)-2-[17-[2-[(2S,4S)-1-[(2R)-2-amino-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-1H-imidazol-5-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-6-yl]-5-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Molecular FormulaC47H52N8O6
Molecular Weight825.0
XLogP5.5
Topological Polar Surface Area181
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Heavy Atom Count61
Formal Charge0
Complexity1550
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)N)COC
InChI
InChI=1S/C47H52N8O6/c1-25(2)41(53-47(58)60-5)46(57)55-26(3)11-16-37(55)44-50-35-15-13-29-19-34-32-14-12-30(18-31(32)24-61-39(34)20-33(29)42(35)52-44)36-21-49-43(51-36)38-17-27(23-59-4)22-54(38)45(56)40(48)28-9-7-6-8-10-28/h6-10,12-15,18-21,25-27,37-38,40-41H,11,16-17,22-24,48H2,1-5H3,(H,49,51)(H,50,52)(H,53,58)/t26-,27-,37-,38-,40+,41-/m0/s1
InChIKey
JMVOXRFBFKQOIP-VQCKJAKXSA-N
Chemical Structure
2D Structure
2D structure of methyl ((S)-1-((2S,5S)-2-(9-(2-((2S,4S)-1-((R)-2-amino-2-phenylacetyl)-4-(methoxymethyl)pyrrolidin-2-yl)-1H-imidazol-5-yl)-1,11-dihydroisochromeno[4',3':6,7]naphtho[1,2-d]imidazol-2-yl)-5-methylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)carbamate
CAS: 2540585-85-9
CID: 176487735
Formula: C47H52N8O6
MW: 825.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight825.0
XLogP35.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count11
Exact Mass824.40098141
Monoisotopic Mass824.40098141
Topological Polar Surface Area181 Ų
Heavy Atom Count61
Formal Charge0
Complexity1550
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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