(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-4-Methylsulfanyl-Butanoyl] Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl -Butanoyl]Amino]-3-[[(1S)-1-Carbamoyl-2-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
[CAS# 21163-42-8]

Identification

• Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-4-Methylsulfanyl-Butanoyl] Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl -Butanoyl]Amino]-3-[[(1S)-1-Carbamoyl-2-Phenyl-Ethyl]Carbamoyl]Propanoic Acid
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-4-Methylsulfanyl-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-4-(Methylthio)-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-4-(Methylthio)Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₃₆H₄₈N₈O₈S₂
• Molecular Weight: 784.94
• CAS Registry Number: 21163-42-8
• SMILES: [C@H](NC(=O)CNC(=O)[C@@H](N)CCSC)(CC1=C[NH]C2=C1C=CC=C2)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)CC(=O)O)CCSC
• InChI: 1S/C36H48N8O8S2/c1-53-14-12-24(37)33(49)40-20-30(45)41-28(17-22-19-39-25-11-7-6-10-23(22)25)35(51)42-26(13-15-54-2)34(50)44-29(18-31(46)47)36(52)43-27(32(38)48)16-21-8-4-3-5-9-21/h3-11,19,24,26-29,39H,12-18,20,37H2,1-2H3,(H2,38,48)(H,40,49)(H,41,45)(H,42,51)(H,43,52)(H,44,50)(H,46,47)/t24-,26-,27-,28-,29-/m0/s1
• InChIKey: RZMLEWIGPJPYLQ-CISYKLKFSA-N

Properties

• Density: 1.344g/cm³ (Cal.)
• Boiling point: 1282.868°C at 760 mmHg (Cal.)
• Flash point: 729.652°C (Cal.)