(3S,4aS,8aS)-N-Tert-Butyl-2-[(2R,3S)-3-[[(2S)-3-(4-Fluorophenyl)Sulfanyl-2-Methanesulfonamidopropanoyl]Amino]-2-Hydroxy-4-Phenylbutyl]-3,4,4a,5,6,7,8,8a-Octahydro-1H-Isoquinoline-3-Carboxamide
[CAS# 159878-26-9]

Identification

• Name: (3S,4aS,8aS)-N-Tert-Butyl-2-[(2R,3S)-3-[[(2S)-3-(4-Fluorophenyl)Sulfanyl-2-Methanesulfonamidopropanoyl]Amino]-2-Hydroxy-4-Phenylbutyl]-3,4,4a,5,6,7,8,8a-Octahydro-1H-Isoquinoline-3-Carboxamide
• Synonyms: (3S,4As,8As)-N-Tert-Butyl-2-[(2R,3S)-3-[[(2S)-3-(4-Fluorophenyl)Sulfanyl-2-Methanesulfonamido-Propanoyl]Amino]-2-Hydroxy-4-Phenyl-Butyl]-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide; (3S,4As,8As)-N-Tert-Butyl-2-[(2R,3S)-3-[[(2S)-3-[(4-Fluorophenyl)Thio]-2-Methanesulfonamido-1-Oxopropyl]Amino]-2-Hydroxy-4-Phenylbutyl]-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide; (3S,4As,8As)-N-Tert-Butyl-2-[(2R,3S)-3-[[(2S)-3-[(4-Fluorophenyl)Thio]-2-Methanesulfonamido-Propanoyl]Amino]-2-Hydroxy-4-Phenyl-Butyl]-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide
• Molecular Formula: C₃₄H₄₉FN₄O₅S₂
• Molecular Weight: 676.90
• CAS Registry Number: 159878-26-9
• SMILES: [C@@H]3(N(C[C@H]([C@@H](NC([C@H](N[S](=O)(=O)C)CSC1=CC=C(F)C=C1)=O)CC2=CC=CC=C2)O)C[C@@H]4[C@H](C3)CCCC4)C(NC(C)(C)C)=O
• InChI: 1S/C34H49FN4O5S2/c1-34(2,3)37-33(42)30-19-24-12-8-9-13-25(24)20-39(30)21-31(40)28(18-23-10-6-5-7-11-23)36-32(41)29(38-46(4,43)44)22-45-27-16-14-26(35)15-17-27/h5-7,10-11,14-17,24-25,28-31,38,40H,8-9,12-13,18-22H2,1-4H3,(H,36,41)(H,37,42)/t24-,25+,28-,29+,30-,31+/m0/s1
• InChIKey: SLKMGYJMZOWGPU-NUHKNMDZSA-N

Properties

• Density: 1.277g/cm³ (Cal.)