(3S)-4-[[(2S)-1-Amino-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Sulfanylpropanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Sulfanylidenepropanoyl]Amino]-4-Oxobutanoic Acid
[CAS# 111897-98-4]

Identification

• Name: (3S)-4-[[(2S)-1-Amino-1-Oxo-3-Phenylpropan-2-Yl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Sulfanylpropanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Sulfanylidenepropanoyl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Sulfanyl-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Thioxo-Propanoyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Mercapto-1-Oxopropyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxohexyl]Amino]-1-Oxoethyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]-1-Oxo-3-Thioxopropyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-Amino-3-Mercapto-Propanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]Hexanoyl]Amino]Acetyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]-3-Thioxo-Propanoyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₇H₅₈N₁₀O₁₁S₂
• Molecular Weight: 1003.16
• CAS Registry Number: 111897-98-4
• SMILES: [C@H](C(=O)N)(NC([C@@H](NC([C@@H](NC([C@@H](NC(CNC([C@@H](NC([C@@H](NC([C@@H](N)CS)=O)CC1=CC=C(O)C=C1)=O)CCCC)=O)=O)CC2=C[NH]C3=CC=CC=C23)=O)C=S)=O)CC(=O)O)=O)CC4=CC=CC=C4
• InChI: 1S/C47H58N10O11S2/c1-2-3-12-33(53-44(65)35(55-42(63)31(48)24-69)19-27-14-16-29(58)17-15-27)43(64)51-23-39(59)52-36(20-28-22-50-32-13-8-7-11-30(28)32)45(66)57-38(25-70)47(68)56-37(21-40(60)61)46(67)54-34(41(49)62)18-26-9-5-4-6-10-26/h4-11,13-17,22,25,31,33-38,50,58,69H,2-3,12,18-21,23-24,48H2,1H3,(H2,49,62)(H,51,64)(H,52,59)(H,53,65)(H,54,67)(H,55,63)(H,56,68)(H,57,66)(H,60,61)/t31-,33-,34-,35-,36-,37-,38-/m0/s1
• InChIKey: KKASRWGMHPWOCB-FCNDXCBGSA-N

Properties

• Density: 1.375g/cm³ (Cal.)