Pacidamycin 2
[CAS# 121264-06-0]

Identification

• Name: Pacidamycin 2
• Synonyms: 2-[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Aminopropanoyl]Amino]-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-5-Oxo-Heptanoyl]-[(E)-[5-(2,4-Dioxopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-Phenyl-Propanoic Acid; 2-[[[[(6S)-2,6-Diamino-3-[[(2S)-2-[[(2S)-2-Amino-1-Oxopropyl]Amino]-3-(3-Hydroxyphenyl)-1-Oxopropyl]-Methylamino]-1,5-Dioxoheptyl]-[(E)-[5-(2,4-Dioxo-1-Pyrimidinyl)-4-Hydroxy-2-Tetrahydrofuranylidene]Methyl]Amino]-Oxomethyl]Amino]-3-Phenylpropanoic Acid; 2-[[[(6S)-3-[[(2S)-2-(Alanylamino)-3-(3-Hydroxyphenyl)Propanoyl]-Methyl-Amino]-2,6-Diamino-5-Keto-Heptanoyl]-[(E)-[5-(2,4-Diketopyrimidin-1-Yl)-4-Hydroxy-Tetrahydrofuran-2-Ylidene]Methyl]Carbamoyl]Amino]-3-Phenyl-Propionic Acid
• Molecular Formula: C₃₉H₄₉N₉O₁₂
• Molecular Weight: 835.87
• CAS Registry Number: 121264-06-0
• SMILES: [C@@H](NC(=O)[C@@H](N)C)(C(=O)N(C(C(N)C(=O)N(\C=C/2OC(N1C(=O)NC(=O)C=C1)C(O)C2)C(=O)NC(C(=O)O)CC3=CC=CC=C3)CC(=O)[C@@H](N)C)C)CC4=CC=CC(=C4)O
• InChI: 1S/C39H49N9O12/c1-20(40)29(50)18-28(46(3)34(54)26(43-33(53)21(2)41)16-23-10-7-11-24(49)14-23)32(42)35(55)48(38(58)44-27(37(56)57)15-22-8-5-4-6-9-22)19-25-17-30(51)36(60-25)47-13-12-31(52)45-39(47)59/h4-14,19-21,26-28,30,32,36,49,51H,15-18,40-42H2,1-3H3,(H,43,53)(H,44,58)(H,56,57)(H,45,52,59)/b25-19+/t20-,21-,26-,27?,28?,30?,32?,36?/m0/s1
• InChIKey: UPVIDDRLFOAKCB-GONQTVQMSA-N

Properties

• Density: 1.457g/cm³ (Cal.)