5-((3S,4S)-3-Hydroxy-6-methyl-N-(2-(((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-Pepstatin A
[CAS# 80562-33-0]

Identification

• Name: 5-((3S,4S)-3-Hydroxy-6-methyl-N-(2-(((2,5,6-trimethyl-1,7-dioxo-1H,7H-pyrazolo(1,2-a)pyrazol-3-yl)methyl)thio)ethyl)-4-aminoheptanamide)-Pepstatin A
• Synonyms: (2S,6S)-2-[[2-Hydroxy-4-[[2-[[2-Hydroxy-1-Isobutyl-4-Oxo-4-[2-[(2,6,7-Trimethyl-3,5-Dioxo-Pyrazolo[1,2-A]Pyrazol-1-Yl)Methylsulfanyl]Ethylamino]Butyl]Amino]-1-Methyl-2-Oxo-Ethyl]Amino]-1-Isobutyl-4-Oxo-Butyl]Amino]-3,7-Dimethyl-6-(3-Methylbutanoylamino)-5-Oxo-Octanamide; (2S,6S)-2-[[2-Hydroxy-4-[[2-[[2-Hydroxy-1-Isobutyl-4-Oxo-4-[2-[(2,6,7-Trimethyl-3,5-Dioxo-1-Pyrazolo[1,2-A]Pyrazolyl)Methylthio]Ethylamino]Butyl]Amino]-1-Methyl-2-Oxoethyl]Amino]-1-Isobutyl-4-Oxobutyl]Amino]-3,7-Dimethyl-6-[(3-Methyl-1-Oxobutyl)Amino]-5-Oxooctanamide; (2S,6S)-2-[[4-[[2-[[4-[2-[(3,5-Diketo-2,6,7-Trimethyl-Pyrazolo[2,1-A]Pyrazol-1-Yl)Methylthio]Ethylamino]-2-Hydroxy-1-Isobutyl-4-Keto-Butyl]Amino]-2-Keto-1-Methyl-Ethyl]Amino]-2-Hydroxy-1-Isobutyl-4-Keto-Butyl]Amino]-6-(Isovalerylamino)-5-Keto-3,7-Dimethyl-Caprylamide
• Molecular Formula: C₄₆H₇₈N₈O₁₀S
• Molecular Weight: 935.23
• CAS Registry Number: 80562-33-0
• SMILES: [C@H](NC(C(O)CC(=O)NC(C(=O)NC(C(O)CC(=O)NCCSCC1=C(C(=O)N2N1C(=C(C2=O)C)C)C)CC(C)C)C)CC(C)C)(C(CC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C)C(=O)N
• InChI: 1S/C46H78N8O10S/c1-23(2)16-32(50-42(43(47)61)27(9)19-37(57)41(26(7)8)52-39(59)18-25(5)6)36(56)21-40(60)49-30(12)44(62)51-33(17-24(3)4)35(55)20-38(58)48-14-15-65-22-34-29(11)46(64)54-45(63)28(10)31(13)53(34)54/h23-27,30,32-33,35-36,41-42,50,55-56H,14-22H2,1-13H3,(H2,47,61)(H,48,58)(H,49,60)(H,51,62)(H,52,59)/t27?,30?,32?,33?,35?,36?,41-,42-/m0/s1
• InChIKey: BHOCECSLAJLHGP-XFNYOZPQSA-N

Properties

• Density: 1.221g/cm³ (Cal.)