(3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-Quinolin-8-Ylsulfonylpropanoyl]Amino]-2-Hydroxy-4-Phenylbutyl]-N-Tert-Butyl-3,4,4a,5,6,7,8,8a-Octahydro-1H-Isoquinoline-3-Carboxamide
[CAS# 173918-19-9]

Identification

• Name: (3S,4aS,8aS)-2-[(2R,3S)-3-[[(2S)-2-Acetamido-3-Quinolin-8-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-(8-Quinolylsulfonyl)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-1-Oxo-3-(8-Quinolylsulfonyl)Propyl]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-Quinolin-8-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: C₃₈H₅₁N₅O₆S
• Molecular Weight: 705.91
• CAS Registry Number: 173918-19-9
• SMILES: [C@@H](C[S](C2=C1N=CC=CC1=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/C38H51N5O6S/c1-25(44)40-31(24-50(48,49)34-18-10-16-27-17-11-19-39-35(27)34)36(46)41-30(20-26-12-6-5-7-13-26)33(45)23-43-22-29-15-9-8-14-28(29)21-32(43)37(47)42-38(2,3)4/h5-7,10-13,16-19,28-33,45H,8-9,14-15,20-24H2,1-4H3,(H,40,44)(H,41,46)(H,42,47)/t28-,29+,30-,31+,32-,33+/m0/s1
• InChIKey: DHFIBAHBWAOLNZ-AEAWEUCCSA-N

Properties

• Density: 1.223g/cm³ (Cal.)
• Boiling point: 1008.958°C at 760 mmHg (Cal.)
• Flash point: 563.998°C (Cal.)