tert-Butoxycarbonyl-sulfo-tyrosyl-norleucyl-glycyl-tryptophyl-norleucyl-aspartic acid phenethylamide
[CAS# 120775-49-7]

Identification

• Name: tert-Butoxycarbonyl-sulfo-tyrosyl-norleucyl-glycyl-tryptophyl-norleucyl-aspartic acid phenethylamide
• Synonyms: (2S)-4-Amino-2-[[(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]-(2-Phenylethyl)Amino]-4-Oxo-Butanoic Acid; (2S)-4-Amino-2-[[(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]-(2-Phenylethyl)Amino]-4-Oxobutanoic Acid; (2S)-4-Amino-2-[[(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]-(2-Phenylethyl)Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₁H₆₈N₈O₁₄S
• Molecular Weight: 1049.20
• CAS Registry Number: 120775-49-7
• SMILES: [C@H](C(=O)O)(N(CCC1=CC=CC=C1)C([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)CCCC)=O)=O)CC3=C[NH]C4=CC=CC=C34)=O)CCCC)=O)CC(=O)N
• InChI: 1S/C51H68N8O14S/c1-6-8-18-38(56-46(63)40(58-50(68)72-51(3,4)5)27-33-21-23-35(24-22-33)73-74(69,70)71)45(62)54-31-44(61)55-41(28-34-30-53-37-20-14-13-17-36(34)37)47(64)57-39(19-9-7-2)48(65)59(42(49(66)67)29-43(52)60)26-25-32-15-11-10-12-16-32/h10-17,20-24,30,38-42,53H,6-9,18-19,25-29,31H2,1-5H3,(H2,52,60)(H,54,62)(H,55,61)(H,56,63)(H,57,64)(H,58,68)(H,66,67)(H,69,70,71)/t38-,39-,40-,41+,42-/m0/s1
• InChIKey: QEGWRYYJMIBQEC-DNOUOQLUSA-N

Properties

• Density: 1.314g/cm³ (Cal.)