tert-Butoxycarbonyl-sulfo-tyrosyl-norleucyl-glycyl-tryptophyl-norleucyl-aspartic acid phenethyl ester
[CAS# 119386-87-7]

Identification

• Name: tert-Butoxycarbonyl-sulfo-tyrosyl-norleucyl-glycyl-tryptophyl-norleucyl-aspartic acid phenethyl ester
• Synonyms: (3S)-3-[[(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfooxyphenyl)Propanoyl]Amino]Hexanoyl]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]-1-Oxohexyl]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]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoyl]Amino]-4-Keto-4-(2-Phenylethoxy)Butyric Acid
• Molecular Formula: C₅₁H₆₇N₇O₁₅S
• Molecular Weight: 1050.19
• CAS Registry Number: 119386-87-7
• SMILES: [C@H](CC(O)=O)(C(=O)OCCC1=CC=CC=C1)NC([C@@H](NC(=O)[C@@H](CC2=C[NH]C3=C2C=CC=C3)NC(CNC(=O)[C@@H](NC([C@H](CC4=CC=C(C=C4)O[S](=O)(=O)O)NC(=O)OC(C)(C)C)=O)CCCC)=O)CCCC)=O
• InChI: 1S/C51H67N7O15S/c1-6-8-18-38(55-47(64)40(58-50(67)72-51(3,4)5)27-33-21-23-35(24-22-33)73-74(68,69)70)45(62)53-31-43(59)54-41(28-34-30-52-37-20-14-13-17-36(34)37)48(65)56-39(19-9-7-2)46(63)57-42(29-44(60)61)49(66)71-26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,52H,6-9,18-19,25-29,31H2,1-5H3,(H,53,62)(H,54,59)(H,55,64)(H,56,65)(H,57,63)(H,58,67)(H,60,61)(H,68,69,70)/t38-,39-,40-,41+,42-/m0/s1
• InChIKey: IOXMTWKALARBDR-DNOUOQLUSA-N

Properties

• Density: 1.308g/cm³ (Cal.)