(3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-[1-(2-Nitrophenyl)Sulfanylindol-3-Yl]Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-[[(2S)-1-[3-[(2-Methylpropan-2-Yl)Oxycarbonylamino]Propanoylamino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-4-Oxobutanoic Acid
[CAS# 72957-43-8]

Identification

• Name: (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-[1-(2-Nitrophenyl)Sulfanylindol-3-Yl]Propanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-4-[[(2S)-1-[3-[(2-Methylpropan-2-Yl)Oxycarbonylamino]Propanoylamino]-1-Oxo-3-Phenylpropan-2-Yl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-[1-(2-Nitrophenyl)Sulfanylindol-3-Yl]Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-4-[[(1S)-2-[3-(Tert-Butoxycarbonylamino)Propanoylamino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-[1-[(2-Nitrophenyl)Thio]-3-Indolyl]-1-Oxopropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-4-[[(1S)-2-[[3-[(Tert-Butoxy-Oxomethyl)Amino]-1-Oxopropyl]Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-Amino-3-[1-[(2-Nitrophenyl)Thio]Indol-3-Yl]Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-4-[[(1S)-1-(Benzyl)-2-[3-(Tert-Butoxycarbonylamino)Propanoylamino]-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₄₃H₅₂N₈O₁₁S₂
• Molecular Weight: 921.05
• CAS Registry Number: 72957-43-8
• SMILES: [C@H](C(=O)NC(CCNC(=O)OC(C)(C)C)=O)(NC([C@@H](NC([C@@H](NC([C@@H](N)CC1=C[N](C2=CC=CC=C12)SC3=CC=CC=C3[N+](=O)[O-])=O)CCSC)=O)CC(=O)O)=O)CC4=CC=CC=C4
• InChI: 1S/C43H52N8O11S2/c1-43(2,3)62-42(59)45-20-18-36(52)49-41(58)31(22-26-12-6-5-7-13-26)47-40(57)32(24-37(53)54)48-39(56)30(19-21-63-4)46-38(55)29(44)23-27-25-50(33-15-9-8-14-28(27)33)64-35-17-11-10-16-34(35)51(60)61/h5-17,25,29-32H,18-24,44H2,1-4H3,(H,45,59)(H,46,55)(H,47,57)(H,48,56)(H,53,54)(H,49,52,58)/t29-,30-,31-,32-/m0/s1
• InChIKey: WAQHPVZIMKXYPO-YDPTYEFTSA-N

Properties

• Density: 1.395g/cm³ (Cal.)