N-Acetyltyrosyl-cyclo(N6-(3-carboxy-1-oxopropyl)-lysyl-glycyl-tryptophyl-lysyl)-aspartyl-phenylalaninamide
[CAS# 130582-10-4]

Identification

• Name: N-Acetyltyrosyl-cyclo(N6-(3-carboxy-1-oxopropyl)-lysyl-glycyl-tryptophyl-lysyl)-aspartyl-phenylalaninamide
• Synonyms: (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-Acetamido-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-(1H-Indol-3-Ylmethyl)-3,6,14,17,24-Pentaoxo-1,4,7,13,18-Pentazacyclotetracosane-8-Carbonyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-[[[(5S,8S,23S)-23-[[(2S)-2-Acetamido-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-5-(1H-Indol-3-Ylmethyl)-3,6,14,17,24-Pentaoxo-1,4,7,13,18-Pentazacyclotetracos-8-Yl]-Oxomethyl]Amino]-4-[[(1S)-2-Amino-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-4-Oxobutanoic Acid; (3S)-3-[[(5S,8S,23S)-23-[[(2S)-2-Acetamido-3-(4-Hydroxyphenyl)Propanoyl]Amino]-5-(1H-Indol-3-Ylmethyl)-3,6,14,17,24-Pentaketo-1,4,7,13,18-Pentazacyclotetracosane-8-Carbonyl]Amino]-4-[[(1S)-2-Amino-1-(Benzyl)-2-Keto-Ethyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₃H₆₇N₁₁O₁₃
• Molecular Weight: 1066.18
• CAS Registry Number: 130582-10-4
• SMILES: [C@H]2(NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C)CC1=CC=C(O)C=C1)CCCCNC(=O)CCC(=O)NCCCC[C@H](NC2=O)C(=O)N[C@H](C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)CC(=O)O)CC4=C[NH]C5=C4C=CC=C5
• InChI: 1S/C53H67N11O13/c1-31(65)59-41(26-33-17-19-35(66)20-18-33)51(75)61-38-15-7-9-23-55-44(67)21-22-45(68)56-24-10-8-16-39(50(74)64-43(28-47(70)71)53(77)63-40(48(54)72)25-32-11-3-2-4-12-32)62-52(76)42(60-46(69)30-58-49(38)73)27-34-29-57-37-14-6-5-13-36(34)37/h2-6,11-14,17-20,29,38-43,57,66H,7-10,15-16,21-28,30H2,1H3,(H2,54,72)(H,55,67)(H,56,68)(H,58,73)(H,59,65)(H,60,69)(H,61,75)(H,62,76)(H,63,77)(H,64,74)(H,70,71)/t38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: CDEXDQIEKQQZDF-KHVQSSSXSA-N

Properties

• Density: 1.394g/cm³ (Cal.)
• Boiling point: 1618.972°C at 760 mmHg (Cal.)
• Flash point: 932.921°C (Cal.)