2-[Carboxymethyl-[(2S)-1-(Carboxymethyl-(2-Hydroxyethyl)Amino)-3-[4-[[2-[[4-[2-[4-(2,5-Dioxopyrrol-1-Yl)-4-Oxobutanoyl]Oxyethoxy]-4-Oxobutanoyl]Amino]Acetyl]Amino]Phenyl]Propan-2-Yl]Amino]Acetic Acid
[CAS# 112028-42-9]

Identification

• Name: 2-[Carboxymethyl-[(2S)-1-(Carboxymethyl-(2-Hydroxyethyl)Amino)-3-[4-[[2-[[4-[2-[4-(2,5-Dioxopyrrol-1-Yl)-4-Oxobutanoyl]Oxyethoxy]-4-Oxobutanoyl]Amino]Acetyl]Amino]Phenyl]Propan-2-Yl]Amino]Acetic Acid
• Synonyms: 2-[Carboxymethyl-[(1S)-1-[(Carboxymethyl-(2-Hydroxyethyl)Amino)Methyl]-2-[4-[[2-[[4-[2-[4-(2,5-Dioxopyrrol-1-Yl)-4-Oxo-Butanoyl]Oxyethoxy]-4-Oxo-Butanoyl]Amino]Acetyl]Amino]Phenyl]Ethyl]Amino]Acetic Acid; 2-[Carboxymethyl-[(1S)-1-[(Carboxymethyl-(2-Hydroxyethyl)Amino)Methyl]-2-[4-[[2-[[4-[2-[4-(2,5-Dioxo-1-Pyrrolyl)-1,4-Dioxobutoxy]Ethoxy]-1,4-Dioxobutyl]Amino]-1-Oxoethyl]Amino]Phenyl]Ethyl]Amino]Acetic Acid; 2-[Carboxymethyl-[(1S)-1-[(Carboxymethyl-(2-Hydroxyethyl)Amino)Methyl]-2-[4-[[2-[[4-Keto-4-[2-(4-Keto-4-Maleimido-Butanoyl)Oxyethoxy]Butanoyl]Amino]Acetyl]Amino]Phenyl]Ethyl]Amino]Acetic Acid
• Molecular Formula: C₃₃H₄₁N₅O₁₆
• Molecular Weight: 763.71
• CAS Registry Number: 112028-42-9
• SMILES: [C@H](N(CC(=O)O)CC(=O)O)(CC2=CC=C(NC(=O)CNC(=O)CCC(OCCOC(=O)CCC(=O)N1C(=O)C=CC1=O)=O)C=C2)CN(CC(=O)O)CCO
• InChI: 1S/C33H41N5O16/c39-12-11-36(18-29(45)46)17-23(37(19-30(47)48)20-31(49)50)15-21-1-3-22(4-2-21)35-25(41)16-34-24(40)5-9-32(51)53-13-14-54-33(52)10-8-28(44)38-26(42)6-7-27(38)43/h1-4,6-7,23,39H,5,8-20H2,(H,34,40)(H,35,41)(H,45,46)(H,47,48)(H,49,50)/t23-/m0/s1
• InChIKey: YVWHQQRSCBAMFB-QHCPKHFHSA-N

Properties

• Density: 1.486g/cm³ (Cal.)