(3S)-3-[[(2S)-3-(4-Hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid
[CAS# 156586-96-8]

Identification

• Name: (3S)-3-[[(2S)-3-(4-Hydroxyphenyl)-2-[[2-[[(2S)-2-[[(2S)-2-[(2-Methylpropan-2-Yl)Oxycarbonylamino]-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]Propanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid
• Synonyms: (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]Amino]-1-Oxohexyl]Amino]-1-Oxoethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-4-Oxo-4-(2-Phenylethoxy)Butanoic Acid; (3S)-3-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfoxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-4-Keto-4-(2-Phenylethoxy)Butyric Acid
• Molecular Formula: C₄₃H₅₅N₅O₁₅S
• Molecular Weight: 913.99
• CAS Registry Number: 156586-96-8
• SMILES: [C@H](C(=O)OCCC1=CC=CC=C1)(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)CCCC)=O)=O)CC3=CC=C(O)C=C3)=O)CC(=O)O
• InChI: 1S/C43H55N5O15S/c1-5-6-12-32(46-40(55)34(48-42(57)62-43(2,3)4)24-29-15-19-31(20-16-29)63-64(58,59)60)38(53)44-26-36(50)45-33(23-28-13-17-30(49)18-14-28)39(54)47-35(25-37(51)52)41(56)61-22-21-27-10-8-7-9-11-27/h7-11,13-20,32-35,49H,5-6,12,21-26H2,1-4H3,(H,44,53)(H,45,50)(H,46,55)(H,47,54)(H,48,57)(H,51,52)(H,58,59,60)/t32-,33-,34-,35-/m0/s1
• InChIKey: PGDLFENJBKYXQO-BBACVFHCSA-N

Properties

• Density: 1.337g/cm³ (Cal.)