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Elbasvir-d6

CAT: 1596-AR-E09514-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E09514-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2101183-01-9
Molecular Formula
C49H49D6N9O7
Molecular Weight
888.07
API Name
Elbasvir

Chemical Information

trideuteriomethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-3-methyl-2-(trideuteriomethoxycarbonylamino)butanoyl]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]-1-oxobutan-2-yl]carbamate
CAS Number2101183-01-9
PubChem CID91971743
IUPAC Nametrideuteriomethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-3-methyl-2-(trideuteriomethoxycarbonylamino)butanoyl]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]-1-oxobutan-2-yl]carbamate
Molecular FormulaC49H55N9O7
Molecular Weight888.1
XLogP6.7
Topological Polar Surface Area189
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Heavy Atom Count65
Formal Charge0
Complexity1680
SMILES
[2H]C([2H])([2H])OC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC([2H])([2H])[2H])C9=CC=CC=C9
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/i5D3,6D3
InChIKey
BVAZQCUMNICBAQ-LQEVWKJJSA-N
Chemical Structure
2D Structure
2D structure of trideuteriomethyl N-[(2S)-3-methyl-1-[(2S)-2-[5-[(6S)-3-[2-[(2S)-1-[(2S)-3-methyl-2-(trideuteriomethoxycarbonylamino)butanoyl]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]-1-oxobutan-2-yl]carbamate
CAS: 2101183-01-9
CID: 91971743
Formula: C49H55N9O7
MW: 888.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight888.1
XLogP36.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count13
Exact Mass887.46010560
Monoisotopic Mass887.46010560
Topological Polar Surface Area189 Ų
Heavy Atom Count65
Formal Charge0
Complexity1680
Isotope Atom Count6
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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