Telaprevir

C₃₆H₅₃N₇O₆CAS 402957-28-2679.86 g/mol

Open in Covalent MOL file

Amide Ketone

Properties

Molecular formula: C₃₆H₅₃N₇O₆
Molar mass: 679.86 g/mol
Exact mass: 679.4057 Da
logP: 4.70Crippen estimate
Polar surface area: 190.0 Å²
H-bond donors / acceptors: 4 / 8
Rotatable bonds: 13
Stereocentres: S, S, S, R, S, Sin SMILES atom order

Identifiers

CAS number

402957-28-2

SMILES

CCC[C@H](N=C(O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](N=C(O)[C@@H](N=C(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1

InChIKey

BBAWEDCPNXPBQM-GDEBMMAJSA-N

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

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Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Cyclopenta[c]pyrrole-1-carboxamide, (2S)-2-cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydro-, (1S,3aR,6aS)-
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)-
(1S,3aR,6aS)-(2S)-2-Cyclohexyl-N-(2-pyrazinylcarbonyl)glycyl-3-methyl-L-valyl-N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
VX 950
LY 570310
MP 424
VRT 111950
Incivek
Telavic
S-Telaprevir
Incivo

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Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Narlaprevir865466-24-645 % similar Boceprevir394730-60-033 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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