2-[[1-[[1-[[(Z)-[5-(2,4-Dioxo-1,3-Diazinan-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-3-[(6-Hydroxy1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methylamino]-1-Oxobutan-2-Yl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
[CAS# 144379-26-0]

Identification

• Name: 2-[[1-[[1-[[(Z)-[5-(2,4-Dioxo-1,3-Diazinan-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-3-[(6-Hydroxy1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methylamino]-1-Oxobutan-2-Yl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
• Synonyms: 2-[[1-[[1-[[(Z)-[5-(2,4-Dioxohexahydropyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]-2-[(6-Hydroxy1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methyl-Amino]Propyl]Carbamoyl]-3-Methylsulfanyl-Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[[1-[[[1-[[[(Z)-[5-(2,4-Dioxo-1-Hexahydropyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]-2-[[(6-Hydroxy-1,2,3,4-Tetrahydroisoquinolin-3-Yl)-Oxomethyl]-Methylamino]Propyl]Amino]-Oxomethyl]-3-(Methylthio)Propyl]Amino]-Oxomethyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[1-[[1-[[(Z)-[5-(2,4-Diketohexahydropyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]-2-[(6-Hydroxy1,2,3,4-Tetrahydroisoquinoline-3-Carbonyl)-Methyl-Amino]Propyl]Carbamoyl]-3-(Methylthio)Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₃₉H₅₀N₈O₁₂S
• Molecular Weight: 854.93
• CAS Registry Number: 144379-26-0
• SMILES: C5=C4CC(C(N(C(C(C(N\C=C\2OC(N1C(NC(CC1)=O)=O)C(C2)O)=O)NC(C(NC(NC(C(=O)O)CC3=CC=CC(=C3)O)=O)CCSC)=O)C)C)=O)NCC4=CC=C5O
• InChI: 1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-
• InChIKey: MFEPAAMYDYMBSN-XHPQRKPJSA-N

Properties

• Density: 1.452g/cm³ (Cal.)