(3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-[[(2S)-1-(Carboxymethylamino)-1-Oxo-3-Phenylpropan-2-Yl]Amino]-4-Oxobutanoic Acid
[CAS# 108093-87-4]

Identification

• Name: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-[[(2S)-1-(Carboxymethylamino)-1-Oxo-3-Phenylpropan-2-Yl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-[[(1S)-2-(Carboxymethylamino)-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-[[(1S)-2-(Carboxymethylamino)-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-[[(1S)-1-(Benzyl)-2-(Carboxymethylamino)-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₂H₅₀N₈O₁₁S
• Molecular Weight: 874.96
• CAS Registry Number: 108093-87-4
• SMILES: [C@H](C(NCC(=O)O)=O)(NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](N)CC1=CC=C(O)C=C1)=O)=O)CC2=C[NH]C3=CC=CC=C23)=O)CCSC)=O)CC(=O)O)=O)CC4=CC=CC=C4
• InChI: 1S/C42H50N8O11S/c1-62-16-15-31(40(59)50-34(20-36(53)54)42(61)49-32(39(58)46-23-37(55)56)18-24-7-3-2-4-8-24)48-41(60)33(19-26-21-44-30-10-6-5-9-28(26)30)47-35(52)22-45-38(57)29(43)17-25-11-13-27(51)14-12-25/h2-14,21,29,31-34,44,51H,15-20,22-23,43H2,1H3,(H,45,57)(H,46,58)(H,47,52)(H,48,60)(H,49,61)(H,50,59)(H,53,54)(H,55,56)/t29-,31-,32-,33-,34-/m0/s1
• InChIKey: WXKCQBMBMPDJRA-JUZBSFEJSA-N

Properties

• Density: 1.391g/cm³ (Cal.)
• Boiling point: 1409.75°C at 760 mmHg (Cal.)
• Flash point: 806.388°C (Cal.)