4-(4'-Dimethylaminophenylazo)benzoyl-tyrosyl-valyl-alanyl-aspartyl-alanyl-prolyl-valyl-5((2-aminoethyl)amino)naphthalene-1-sulfonic acid
[CAS# 161877-70-9]

Identification

• Name: 4-(4'-Dimethylaminophenylazo)benzoyl-tyrosyl-valyl-alanyl-aspartyl-alanyl-prolyl-valyl-5((2-aminoethyl)amino)naphthalene-1-sulfonic acid
• Synonyms: (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-Dimethylaminophenyl)Azobenzoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]Propanoyl]Amino]-4-[[(1S)-1-Methyl-2-[(2S)-2-[[(2S)-3-Methyl-2-[2-[(5-Sulfo-1-Naphthyl)Amino]Ethylamino]Butanoyl]Carbamoyl]Pyrrolidin-1-Yl]-2-Oxo-Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[4-(4-Dimethylaminophenyl)Azophenyl]-Oxomethyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-1-Oxopropyl]Amino]-4-[[(1S)-1-Methyl-2-[(2S)-2-[[[(2S)-3-Methyl-1-Oxo-2-[2-[(5-Sulfo-1-Naphthyl)Amino]Ethylamino]Butyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-2-Oxoethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[4-(4-Dimethylaminophenyl)Azobenzoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]Propanoyl]Amino]-4-Keto-4-[[(1S)-2-Keto-1-Methyl-2-[(2S)-2-[[(2S)-3-Methyl-2-[2-[(5-Sulfo-1-Naphthyl)Amino]Ethylamino]Butanoyl]Carbamoyl]Pyrrolidin-1-Yl]Ethyl]Amino]Butyric Acid
• Molecular Formula: C₆₁H₇₆N₁₂O₁₄S
• Molecular Weight: 1233.40
• CAS Registry Number: 161877-70-9
• SMILES: [C@@H]4(N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C2=CC=C(N=NC1=CC=C(N(C)C)C=C1)C=C2)CC3=CC=C(O)C=C3)C(C)C)C)CC(=O)O)C)CCC4)C(=O)NC(=O)[C@@H](NCCNC5=C6C(=CC=C5)C(=CC=C6)[S](=O)(=O)O)C(C)C
• InChI: 1S/C61H76N12O14S/c1-34(2)52(63-30-29-62-46-14-9-13-45-44(46)12-10-16-50(45)88(85,86)87)59(82)69-58(81)49-15-11-31-73(49)61(84)37(6)65-56(79)48(33-51(75)76)66-54(77)36(5)64-60(83)53(35(3)4)68-57(80)47(32-38-17-27-43(74)28-18-38)67-55(78)39-19-21-40(22-20-39)70-71-41-23-25-42(26-24-41)72(7)8/h9-10,12-14,16-28,34-37,47-49,52-53,62-63,74H,11,15,29-33H2,1-8H3,(H,64,83)(H,65,79)(H,66,77)(H,67,78)(H,68,80)(H,75,76)(H,69,81,82)(H,85,86,87)/t36-,37-,47-,48-,49-,52-,53-/m0/s1
• InChIKey: MGVJMULUYNCJQQ-BSNYRHCXSA-N

Properties

• Density: 1.39g/cm³ (Cal.)