Mureidomycin E
[CAS# 126049-02-3]

Identification

• Name: Mureidomycin E
• Synonyms: 2-[[(1S)-1-[[2-Amino-3-[(8-Hydroxy1,2,3,4-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-[[(8-Hydroxy-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-[(8-Hydroxy1,2,3,4-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: C₃₉H₄₈N₈O₁₂S
• Molecular Weight: 852.91
• CAS Registry Number: 126049-02-3
• 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)C2NCC3=C(C2)C=CC=C3O)C)C)\C=C/5OC(N4C(=O)NC(=O)C=C4)C(O)C5)CCSC
• InChI: 1S/C39H48N8O12S/c1-20(45(2)33(52)27-16-22-7-5-9-29(49)25(22)18-41-27)32(40)35(54)47(19-24-17-30(50)36(59-24)46-12-10-31(51)44-39(46)58)34(53)26(11-13-60-3)42-38(57)43-28(37(55)56)15-21-6-4-8-23(48)14-21/h4-10,12,14,19-20,26-28,30,32,36,41,48-50H,11,13,15-18,40H2,1-3H3,(H,55,56)(H2,42,43,57)(H,44,51,58)/b24-19+/t20?,26-,27?,28?,30?,32?,36?/m0/s1
• InChIKey: ZZUYKUQLXZOTKJ-HZDUZTPTSA-N

Properties

• Density: 1.482g/cm³ (Cal.)