(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-Naphthalen-2-Ylsulfonylpropanoyl]Amino]-2-Hydroxy-4-Phenylbutyl]-N-Tert-Butyl-3,4,4a,5,6,7,8,8a-Octahydro-1H-Isoquinoline-3-Carboxamide
[CAS# 159878-24-7]

Identification

• Name: (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-Naphthalen-2-Ylsulfonylpropanoyl]Amino]-2-Hydroxy-4-Phenylbutyl]-N-Tert-Butyl-3,4,4a,5,6,7,8,8a-Octahydro-1H-Isoquinoline-3-Carboxamide
• Synonyms: (3S,4As,8As)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-(2-Naphthylsulfonyl)Propanoyl]Amino]-2-Hydroxy-4-Phenyl-Butyl]-N-Tert-Butyl-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide; (3S,4As,8As)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-(2-Naphthylsulfonyl)-1-Oxopropyl]Amino]-2-Hydroxy-4-Phenylbutyl]-N-Tert-Butyl-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide; (3S,4As,8As)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-Naphthalen-2-Ylsulfonyl-Propanoyl]Amino]-2-Hydroxy-4-Phenyl-Butyl]-N-Tert-Butyl-3,4,4A,5,6,7,8,8A-Octahydro-1H-Isoquinoline-3-Carboxamide
• Molecular Formula: C₃₉H₅₂N₄O₆S
• Molecular Weight: 704.92
• CAS Registry Number: 159878-24-7
• SMILES: [C@@H](C[S](C1=CC=C2C(=C1)C=CC=C2)(=O)=O)(C(N[C@H]([C@@H](CN3[C@H](C(NC(C)(C)C)=O)C[C@H]4[C@@H](C3)CCCC4)O)CC5=CC=CC=C5)=O)NC(=O)C
• InChI: 1S/C39H52N4O6S/c1-26(44)40-34(25-50(48,49)32-19-18-28-14-8-9-15-29(28)21-32)37(46)41-33(20-27-12-6-5-7-13-27)36(45)24-43-23-31-17-11-10-16-30(31)22-35(43)38(47)42-39(2,3)4/h5-9,12-15,18-19,21,30-31,33-36,45H,10-11,16-17,20,22-25H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t30-,31+,33-,34+,35-,36+/m0/s1
• InChIKey: JCNVJZXOHPISSM-XGRSQTKDSA-N

Properties

• Density: 1.208g/cm³ (Cal.)
• Boiling point: 1000.805°C at 760 mmHg (Cal.)
• Flash point: 559.067°C (Cal.)