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Indinavir-d6

CAT: 1596-AR-I03539-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-I03539-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
185897-02-3
Synonyms
(S) -1- ((2S,4R) -4-benzyl-2-hydroxy-5- (((1S,2R) -2-hydroxy-2,3-dihydro-1H-inden-1-yl) amino) -5-oxopentyl) -N- (tert-butyl) -4- ((pyridin-3-yl-d4) methyl-d2) piperazine-2-carboxamide
Molecular Formula
C36H41D6N5O4
Molecular Weight
619.84
API Name
Indinavir

Chemical Information

Indinavir-d6
CAS Number185897-02-3
PubChem CID46781953
IUPAC Name(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-[dideuterio-(2,4,5,6-tetradeuterio-3-pyridinyl)methyl]piperazine-2-carboxamide
Molecular FormulaC36H47N5O4
Molecular Weight619.8
XLogP2.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity952
SMILES
[2H]C1=C(C(=C(N=C1[2H])[2H])C([2H])([2H])N2CCN([C@@H](C2)C(=O)NC(C)(C)C)C[C@H](C[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H]4[C@@H](CC5=CC=CC=C45)O)O)[2H]
InChI
InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1/i9D,12D,15D,21D,22D2
InChIKey
CBVCZFGXHXORBI-JYVVPHGCSA-N
Chemical Structure
2D Structure
2D structure of Indinavir-d6
CAS: 185897-02-3
CID: 46781953
Formula: C36H47N5O4
MW: 619.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight619.8
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass619.40046547
Monoisotopic Mass619.40046547
Topological Polar Surface Area118 Ų
Heavy Atom Count45
Formal Charge0
Complexity952
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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