(3S)-3-[[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid
[CAS# 109525-32-8]

Identification

• Name: (3S)-3-[[(2S)-2-[[(2R)-3-(1H-Indol-3-Yl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid
• Synonyms: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfoxyphenyl)Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-4-(2-Phenylethoxy)Butyric Acid
• Molecular Formula: C₅₀H₆₅N₇O₁₅S₂
• Molecular Weight: 1068.22
• CAS Registry Number: 109525-32-8
• SMILES: [C@H](C(=O)OCCC1=CC=CC=C1)(NC([C@@H](NC([C@H](NC(CNC([C@@H](NC([C@@H](NC(=O)OC(C)(C)C)CC2=CC=C(O[S](=O)(=O)O)C=C2)=O)CCSC)=O)=O)CC3=C[NH]C4=CC=CC=C34)=O)CCCC)=O)CC(=O)O
• InChI: 1S/C50H65N7O15S2/c1-6-7-16-37(45(62)56-41(28-43(59)60)48(65)70-24-22-31-13-9-8-10-14-31)54-47(64)40(27-33-29-51-36-17-12-11-15-35(33)36)53-42(58)30-52-44(61)38(23-25-73-5)55-46(63)39(57-49(66)71-50(2,3)4)26-32-18-20-34(21-19-32)72-74(67,68)69/h8-15,17-21,29,37-41,51H,6-7,16,22-28,30H2,1-5H3,(H,52,61)(H,53,58)(H,54,64)(H,55,63)(H,56,62)(H,57,66)(H,59,60)(H,67,68,69)/t37-,38-,39-,40+,41-/m0/s1
• InChIKey: XGXRVOPXLWVWCQ-IURJAOHMSA-N

Properties

• Density: 1.335g/cm³ (Cal.)