Des[N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]carboxamido] 1-tert-Butyloxycarbonyl Telaprevir - CAS 926276-19-9
Catalog: |
BB068457 |
Product Name: |
Des[N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]carboxamido] 1-tert-Butyloxycarbonyl Telaprevir |
CAS: |
926276-19-9 |
Synonyms: |
tert-butyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate; (1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-Cyclohexyl-2-[(2-pyrazinylcarbonyl)amino]acetyl]amino]-3,3-dimethyl-1-oxobutyl]octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester; Des[N-[(1S)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]carboxamido] 1-tert-Butyloxycarbonyl Telaprevir; (1s,3ar,6as)-2-((2s)-2-(((2s)-2-cyclohexyl-2-((2-pyrazinylcarbonyl)amino)acetyl)amino)-3,3-dimethyl-1-oxobutyl)octahydrocyclopenta[c]pyrrole-1-carboxylic acid tert-butyl ester; tert-Butyl (1S,3aR,6aS)-2-[(2S)-2-({(2S)-2-cyclohexyl-2-[(pyrazine-2-carbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]octahydrocyclopenta[c]pyrrole-1-carboxylate (non-preferred name) |
IUPAC Name: | tert-butyl (3S,3aS,6aR)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylate |
Molecular Weight: | 569.74 |
Molecular Formula: | C31H47N5O5 |
Canonical SMILES: | CC(C)(C)C(C(=O)N1CC2CCCC2C1C(=O)OC(C)(C)C)NC(=O)C(C3CCCCC3)NC(=O)C4=NC=CN=C4 |
InChI: | InChI=1S/C31H47N5O5/c1-30(2,3)25(28(39)36-18-20-13-10-14-21(20)24(36)29(40)41-31(4,5)6)35-27(38)23(19-11-8-7-9-12-19)34-26(37)22-17-32-15-16-33-22/h15-17,19-21,23-25H,7-14,18H2,1-6H3,(H,34,37)(H,35,38)/t20-,21-,23-,24-,25+/m0/s1 |
InChI Key: | WWMMJDGQZAJVKE-RSPHESMNSA-N |
Storage: | Inert atmosphere |
Complexity: | 967 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 5 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 569.35771962 |
Formal Charge: | 0 |
Heavy Atom Count: | 41 |
Hydrogen Bond Acceptor Count: | 7 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 569.35771962 |
Rotatable Bond Count: | 10 |
Topological Polar Surface Area: | 131Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.7 |
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