2-[[1-[[3-[[2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-1-Oxobutan-2-Yl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
[CAS# 114797-04-5]

Identification

• Name: 2-[[1-[[3-[[2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methylamino]-1-[[(Z)-[(4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxyoxolan-2-Ylidene]Methyl]Amino]-1-Oxobutan-2-Yl]Amino]-4-Methylsulfanyl-1-Oxobutan-2-Yl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid
• Synonyms: 2-[[1-[[2-[[2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-1-[[(Z)-[(4R,5R)-5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Propyl]Carbamoyl]-3-Methylsulfanyl-Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[[[1-[[[2-[[2-Amino-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-1-[[[(Z)-[(4R,5R)-5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Propyl]Amino]-Oxomethyl]-3-(Methylthio)Propyl]Amino]-Oxomethyl]Amino]-3-(3-Hydroxyphenyl)Propanoic Acid; 2-[[1-[[2-[[2-Amino-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-1-[[(Z)-[(4R,5R)-5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Propyl]Carbamoyl]-3-(Methylthio)Propyl]Carbamoylamino]-3-(3-Hydroxyphenyl)Propionic Acid
• Molecular Formula: C₃₈H₄₈N₈O₁₂S
• Molecular Weight: 840.90
• CAS Registry Number: 114797-04-5
• SMILES: [C@H]1(O)[C@@H](OC(/C1)=C\NC(=O)C(NC(=O)C(NC(=O)NC(CC2=CC(=CC=C2)O)C(O)=O)CCSC)C(N(C(=O)C(N)CC3=CC(=CC=C3)O)C)C)N4C(=O)NC(=O)C=C4
• InChI: 1S/C38H48N8O12S/c1-20(45(2)34(53)26(39)16-21-6-4-8-23(47)14-21)31(33(52)40-19-25-18-29(49)35(58-25)46-12-10-30(50)43-38(46)57)44-32(51)27(11-13-59-3)41-37(56)42-28(36(54)55)17-22-7-5-9-24(48)15-22/h4-10,12,14-15,19-20,26-29,31,35,47-49H,11,13,16-18,39H2,1-3H3,(H,40,52)(H,44,51)(H,54,55)(H2,41,42,56)(H,43,50,57)/b25-19-/t20?,26?,27?,28?,29-,31?,35-/m1/s1
• InChIKey: LLINEOOFHRQODR-QQCWUGGYSA-N

Properties

• Density: 1.463g/cm³ (Cal.)