N2-(N-(N-(N-(N-(N-((1,1-dimethylethoxy)carbonyl)-O-sulfo-L-tyrosyl)-L-norleucyl)glycyl)-L-tryptophyl)-L-norleucyl)-N-(2-phenylethyl)-L-alpha-Asparagine
[CAS# 117829-60-4]

Identification

• Name: N2-(N-(N-(N-(N-(N-((1,1-dimethylethoxy)carbonyl)-O-sulfo-L-tyrosyl)-L-norleucyl)glycyl)-L-tryptophyl)-L-norleucyl)-N-(2-phenylethyl)-L-alpha-Asparagine
• Synonyms: [(2S)-4-Amino-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfooxyphenyl)Propanoyl]-(2-Phenylethyl)Amino]-4-Oxo-Butanoyl] (2S)-2-[[(2S)-2-[[2-[[(2S)-2-Aminohexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoate; (2S)-2-[[(2S)-2-[[2-[[(2S)-2-Amino-1-Oxohexyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]Hexanoic Acid [(2S)-4-Amino-2-[[(2S)-2-[(Tert-Butoxy-Oxomethyl)Amino]-1-Oxo-3-(4-Sulfooxyphenyl)Propyl]-(2-Phenylethyl)Amino]-1,4-Dioxobutyl] Ester; (2S)-2-[[(2S)-2-[[2-[[(2S)-2-Aminohexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanoic Acid [(2S)-4-Amino-2-[[(2S)-2-(Tert-Butoxycarbonylamino)-3-(4-Sulfoxyphenyl)Propanoyl]-(2-Phenylethyl)Amino]-4-Keto-Butanoyl] Ester
• Molecular Formula: C₅₁H₆₈N₈O₁₄S
• Molecular Weight: 1049.20
• CAS Registry Number: 117829-60-4
• SMILES: [C@H](C(=O)OC([C@@H](NC([C@@H](NC(CNC([C@@H](N)CCCC)=O)=O)CC1=C[NH]C2=CC=CC=C12)=O)CCCC)=O)(N(CCC3=CC=CC=C3)C([C@@H](NC(=O)OC(C)(C)C)CC4=CC=C(O[S](=O)(=O)O)C=C4)=O)CC(=O)N
• InChI: 1S/C51H68N8O14S/c1-6-8-18-37(52)45(62)55-31-44(61)56-40(28-34-30-54-38-20-14-13-17-36(34)38)46(63)57-39(19-9-7-2)48(65)71-49(66)42(29-43(53)60)59(26-25-32-15-11-10-12-16-32)47(64)41(58-50(67)72-51(3,4)5)27-33-21-23-35(24-22-33)73-74(68,69)70/h10-17,20-24,30,37,39-42,54H,6-9,18-19,25-29,31,52H2,1-5H3,(H2,53,60)(H,55,62)(H,56,61)(H,57,63)(H,58,67)(H,68,69,70)/t37-,39-,40-,41-,42-/m0/s1
• InChIKey: ODKSTGWIKITDEO-YEPYJVFPSA-N

Properties

• Density: 1.308g/cm³ (Cal.)