1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3S,3aS,6aR)-2-[(2R)-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

2.1.2 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

2.1.3 InChI Key

BBAWEDCPNXPBQM-YQYHUCGXSA-N

2.1.4 Canonical SMILES

CCCC(C(=O)C(=O)NC1CC1)NC(=O)C2C3CCCC3CN2C(=O)C(C(C)(C)C)NC(=O)C(C4CCCCC4)NC(=O)C5=NC=CN=C5

2.1.5 Isomeric SMILES

CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Telparevir

2. Vx950

3. Telaprevir - Vx-950

4. Schembl6468440

5. Cs-m3592

6. Zinc164377440

7. E82949

2.3 Create Date

2012-06-21

3 Chemical and Physical Properties

Molecular Formula	C₃₆H₅₃N₇O₆
Molecular Weight	679.8 g/mol
XLogP3	4.2
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	14
Exact Mass	679.40573244 g/mol
Monoisotopic Mass	679.40573244 g/mol
Topological Polar Surface Area	180 Å²
Heavy Atom Count	49
Formal Charge	0
Complexity	1240
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Telparevir

Telparevir

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