2-[[(2S)-1-[[2-Amino-3-[(6-Hydroxy-1-Methyl1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methylamino]Butanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
[CAS# 144408-86-6]

Identification

• Name: 2-[[(2S)-1-[[2-Amino-3-[(6-Hydroxy-1-Methyl1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methylamino]Butanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
• Synonyms: 2-[[(1S)-1-[[2-Amino-3-[(6-Hydroxy-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methyl-Amino]Butanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]-3-Methylsulfanyl-Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[[(1S)-1-[[[2-Amino-3-[[(6-Hydroxy-1-Methyl-1,2,3,4-Tetrahydroisoquinolin-3-Yl)-Oxomethyl]-Methylamino]-1-Oxobutyl]-[(E)-[5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]-3-(Methylthio)Propyl]Amino]-Oxomethyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[(1S)-1-[[2-Amino-3-[(6-Hydroxy-1-Methyl-1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methyl-Amino]Butanoyl]-[(E)-[5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]-3-(Methylthio)Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₄₀H₅₀N₈O₁₂S
• Molecular Weight: 866.94
• CAS Registry Number: 144408-86-6
• SMILES: [C@@H](NC(=O)NC(CC1=CC=CC(=C1)O)C(=O)O)(C(=O)N(C(=O)C(N)C(N(C(=O)C2NC(C3=C(C2)C=C(O)C=C3)C)C)C)\C=C/5OC(N4C(=O)NC(=O)C=C4)C(O)C5)CCSC
• InChI: 1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)34(53)46(3)21(2)33(41)36(55)48(19-26-18-31(51)37(60-26)47-12-10-32(52)45-40(47)59)35(54)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18,41H2,1-4H3,(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19+/t20?,21?,28-,29?,30?,31?,33?,37?/m0/s1
• InChIKey: DWXXLGVCFHPQON-UNXMRGBDSA-N

Properties

• Density: 1.456g/cm³ (Cal.)