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Ritonavir EP Impurity I

CAT: 1299-RM-R201409-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-R201409-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
165315-26-4
Synonyms
Thiazol-5-ylmethyl ((2S,3S,5S) -5- ((S) -2- (3- ((2-ethylthiazol-4-yl) methyl) -3-methylureido) -3-methylbutanamido) -3-hydroxy-1,6-diphenylhexan-2-yl) carbamate
Molecular Formula
C36H46N6O5S2
Molecular Weight
706.92
Target Alternative Name
Ritonavir
Product Name Synonym
Thiazol-5-ylmethyl ((2S,3S,5S) -5- ((S) -2- (3- ((2-ethylthiazol-4-yl) methyl) -3-methylureido) -3-methylbutanamido) -3-hydroxy-1,6-diphenylhexan-2-yl) carbamate

Chemical Information

2-Desisopropyl-2-ethyl ritonavir
CAS Number165315-26-4
PubChem CID482956
IUPAC Name1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-5-[[(2S)-2-[[(2-ethyl-1,3-thiazol-4-yl)methyl-methylcarbamoyl]amino]-3-methylbutanoyl]amino]-3-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Molecular FormulaC36H46N6O5S2
Molecular Weight706.9
XLogP5.7
Topological Polar Surface Area202
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Heavy Atom Count49
Formal Charge0
Complexity1010
SMILES
CCC1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O
InChI
InChI=1S/C36H46N6O5S2/c1-5-32-38-28(22-48-32)20-42(4)35(45)41-33(24(2)3)34(44)39-27(16-25-12-8-6-9-13-25)18-31(43)30(17-26-14-10-7-11-15-26)40-36(46)47-21-29-19-37-23-49-29/h6-15,19,22-24,27,30-31,33,43H,5,16-18,20-21H2,1-4H3,(H,39,44)(H,40,46)(H,41,45)/t27-,30-,31-,33-/m0/s1
InChIKey
OYEPOHCIXAAUDI-UDRKEFQJSA-N
Chemical Structure
2D Structure
2D structure of 2-Desisopropyl-2-ethyl ritonavir
CAS: 165315-26-4
CID: 482956
Formula: C36H46N6O5S2
MW: 706.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight706.9
XLogP35.7
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count9
Rotatable Bond Count18
Exact Mass706.29711094
Monoisotopic Mass706.29711094
Topological Polar Surface Area202 Ų
Heavy Atom Count49
Formal Charge0
Complexity1010
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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