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402957-28-2

Basic Information
CAS No.: 402957-28-2
Name: Telaprevir
Molecular Structure:
Molecular Structure of 402957-28-2 (Telaprevir)
Formula: C36H53N7O6
Molecular Weight: 679.85
Synonyms: Cyclopenta[c]pyrrole-1-carboxamide,(2S)-2-cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[(cyclopropylamino)oxoacetyl]butyl]octahydro-,(1S,3aR,6aS)- (9CI);LY 570310;MP 424;VRT 111950;VX 950;
EINECS: 609-814-6
Density: 1.25 g/cm3
Melting Point:
Boiling Point:
Flash Point:
Solubility:
Appearance: White powder
Hazard Symbols:
Risk Codes:
Safety: 24/25
Transport Information:
PSA: 179.56000
LogP: 3.94740
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Chemistry

Molecular Structure of Telaprevir (CAS NO.402957-28-2):

IUPAC Name: (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-1-carboxamide 
Empirical Formula: C36H53N7O6
Molecular Weight: 679.8493
H bond acceptors: 13
H bond donors: 4
Freely Rotating Bonds: 14
Polar Surface Area: 144.4Å2
Index of Refraction: 1.583
Molar Refractivity: 181.37 cm3
Molar Volume: 542 cm3
Surface Tension: 60.1 dyne/cm
Density: 1.25 g/cm3
Product Categories: Telaprevir intermediates
InChI
InChI=1/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25?,27-,28-,30+/m0/s1
Smiles
C(=O)(N[C@@H](CCC)C(=O)C(NC1CC1)=O)[C@H]1N(C([C@H](C(C)(C)C)NC([C@@H](NC(c2nccnc2)=O)C2CCCCC2)=O)=O)C[C@@H]2CCC[C@H]12

Specification

  Telaprevir , with CAS number of 402957-28-2, can be called (1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-((1S)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta[c]pyrrole-1-carboxamide .