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Indinavir monohydrate

CAT: 0013-GTR19209825-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209825-01Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Indinavir monohydrate
CAS Number
180683-37-8
Field of Research
Pharmacology & Drug Discovery
Smiles
O.CC (C) (C) NC (=O) [C@@H]1CN (Cc2cccnc2) CCN1C[C@@H] (O) C[C@@H] (Cc1ccccc1) C (=O) N[C@@H]1[C@H] (O) Cc2ccccc12
Molecular Formula
C36H49N5O5
Molecular Weight
631.82
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Indinavir

Indinavir is a dicarboxylic acid diamide, a N-(2-hydroxyethyl)piperazine and a piperazinecarboxamide. It has a role as a HIV protease inhibitor.

CAS Number180683-37-8
PubChem CID5362440
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-(pyridin-3-ylmethyl)piperazine-2-carboxamide
Molecular FormulaC36H47N5O4
Molecular Weight613.8
XLogP2.8
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count45
Formal Charge0
Complexity952
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)CC5=CN=CC=C5
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
InChIKey
CBVCZFGXHXORBI-PXQQMZJSSA-N
Chemical Structure
2D Structure
2D structure of Indinavir
CAS: 180683-37-8
CID: 5362440
Formula: C36H47N5O4
MW: 613.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight613.8
XLogP32.8
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass613.36280500
Monoisotopic Mass613.36280500
Topological Polar Surface Area118 Ų
Heavy Atom Count45
Formal Charge0
Complexity952
Isotope Atom Count0
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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