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Telaprevir

CAS No.:
402957-28-2
Catalog Number:
AG019GEP
Molecular Formula:
C36H53N7O6
Molecular Weight:
679.8493
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
98%
In Stock USA
United States
$101
- +
5mg
98%
In Stock USA
United States
$183
- +
10mg
98%
In Stock USA
United States
$294
- +
50mg
98%
In Stock USA
United States
$625
- +
100mg
98%
In Stock USA
United States
$1119
- +
Product Description
Catalog Number:
AG019GEP
Chemical Name:
Telaprevir
CAS Number:
402957-28-2
Molecular Formula:
C36H53N7O6
Molecular Weight:
679.8493
MDL Number:
MFCD11616089
IUPAC Name:
(3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
InChI:
InChI=1S/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
InChI Key:
BBAWEDCPNXPBQM-GDEBMMAJSA-N
SMILES:
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C1CCCCC1)NC(=O)c1nccnc1
EC Number:
609-814-6
UNII:
655M5O3W0U
Properties
Complexity:
1240  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
6  
Defined Bond Stereocenter Count:
0
Exact Mass:
679.406g/mol
Formal Charge:
0
Heavy Atom Count:
49  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
4  
Isotope Atom Count:
0
Molecular Weight:
679.863g/mol
Monoisotopic Mass:
679.406g/mol
Rotatable Bond Count:
14  
Topological Polar Surface Area:
180A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2  
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