Phenylmethyl N-[(2S)-4-Methyl-1-[[(2S)-4-Methyl-1-[[(E,3S)-5-Methyl-1-Methylsulfonylhex-1-En-3-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-1-Oxopentan-2-Yl]Carbamate
[CAS 193482-47-2]

Identification

• Name: Phenylmethyl N-[(2S)-4-Methyl-1-[[(2S)-4-Methyl-1-[[(E,3S)-5-Methyl-1-Methylsulfonylhex-1-En-3-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-1-Oxopentan-2-Yl]Carbamate
• Synonyms: Phenylmethyl N-[(2S)-4-Methyl-1-[[(2S)-4-Methyl-1-[[(3S)-5-Methyl-1-Methylsulfonylhex-1-En-3-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-1-Oxopentan-2-Yl]Carbamate; Phenylmethyl N-[(1S)-3-Methyl-1-[[(1S)-3-Methyl-1-[[(1S)-3-Methyl-1-[(E)-2-Methylsulfonylvinyl]Butyl]Carbamoyl]Butyl]Carbamoyl]Butyl]Carbamate; Phenylmethyl N-[(1S)-3-Methyl-1-[[(1S)-3-Methyl-1-[[(1S)-3-Methyl-1-(2-Methylsulfonylvinyl)Butyl]Carbamoyl]Butyl]Carbamoyl]Butyl]Carbamate
• Molecular Formula: C₂₈H₄₅N₃O₆S
• Molecular Weight: 551.74
• CAS Registry Number: 193482-47-2
• SMILES: [C@@H](NC(=O)[C@@H](NC(OCC1=CC=CC=C1)=O)CC(C)C)(C(=O)N[C@H](\C=C\[S](=O)(=O)C)CC(C)C)CC(C)C
• InChI: 1S/C28H45N3O6S/c1-19(2)15-23(13-14-38(7,35)36)29-26(32)24(16-20(3)4)30-27(33)25(17-21(5)6)31-28(34)37-18-22-11-9-8-10-12-22/h8-14,19-21,23-25H,15-18H2,1-7H3,(H,29,32)(H,30,33)(H,31,34)/b14-13+/t23-,24+,25+/m1/s1
• InChIKey: DHLFJZAIZCMWEO-JDGFICQVSA-N

Properties

• Density: 1.118g/cm³ (Cal.)
• Boiling point: 789.533°C at 760 mmHg (Cal.)
• Flash point: 431.294°C (Cal.)

References

• (1): Shen et al.. Mechanistic and structural insights into the proteolytic activation of Vibrio cholerae MARTX toxin, Nature Chemical Biology, 2009