(2S)-N-[(2S,3R,4R)-3-Hydroxy-5-[[(2S)-1-[(2-Hydroxy-4-Methoxyphenyl)Methylamino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-4-[(4-Methoxyphenyl)Methylamino]-5-Oxo-1-Phenylpentan-2-Yl]-3,3-Dimethyl-2-[[2-(1-Methyltetrazol-5-Yl)Sulfanylacetyl]Amino]Butanamide
[CAS# 169305-69-5]

Identification

• Name: (2S)-N-[(2S,3R,4R)-3-Hydroxy-5-[[(2S)-1-[(2-Hydroxy-4-Methoxyphenyl)Methylamino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-4-[(4-Methoxyphenyl)Methylamino]-5-Oxo-1-Phenylpentan-2-Yl]-3,3-Dimethyl-2-[[2-(1-Methyltetrazol-5-Yl)Sulfanylacetyl]Amino]Butanamide
• Synonyms: (2S)-N-[(1S,2R,3R)-2-Hydroxy-4-[[(1S)-1-[(2-Hydroxy-4-Methoxy-Phenyl)Methylcarbamoyl]-2-Methyl-Propyl]Amino]-3-[(4-Methoxyphenyl)Methylamino]-4-Oxo-1-(Phenylmethyl)Butyl]-3,3-Dimethyl-2-[[2-(1-Methyltetrazol-5-Yl)Sulfanylacetyl]Amino]Butanamide; (2S)-N-[(1S,2R,3R)-2-Hydroxy-4-[[(1S)-1-[[(2-Hydroxy-4-Methoxyphenyl)Methylamino]-Oxomethyl]-2-Methylpropyl]Amino]-3-[(4-Methoxyphenyl)Methylamino]-4-Oxo-1-(Phenylmethyl)Butyl]-3,3-Dimethyl-2-[[2-[(1-Methyl-5-Tetrazolyl)Thio]-1-Oxoethyl]Amino]Butanamide; (2S)-N-[(1S,2R,3R)-1-(Benzyl)-2-Hydroxy-4-[[(1S)-1-[(2-Hydroxy-4-Methoxy-Benzyl)Carbamoyl]-2-Methyl-Propyl]Amino]-4-Keto-3-[(4-Methoxybenzyl)Amino]Butyl]-3,3-Dimethyl-2-[[2-[(1-Methyltetrazol-5-Yl)Thio]Acetyl]Amino]Butyramide
• Molecular Formula: C₄₂H₅₇N₉O₈S
• Molecular Weight: 848.03
• CAS Registry Number: 169305-69-5
• SMILES: [C@H](C(N[C@H](C(NCC1=CC=C(C=C1O)OC)=O)C(C)C)=O)([C@@H]([C@@H](NC([C@@H](NC(=O)CSC2=NN=N[N]2C)C(C)(C)C)=O)CC3=CC=CC=C3)O)NCC4=CC=C(C=C4)OC
• InChI: 1S/C42H57N9O8S/c1-25(2)34(38(55)44-23-28-16-19-30(59-8)21-32(28)52)47-39(56)35(43-22-27-14-17-29(58-7)18-15-27)36(54)31(20-26-12-10-9-11-13-26)45-40(57)37(42(3,4)5)46-33(53)24-60-41-48-49-50-51(41)6/h9-19,21,25,31,34-37,43,52,54H,20,22-24H2,1-8H3,(H,44,55)(H,45,57)(H,46,53)(H,47,56)/t31-,34-,35+,36+,37+/m0/s1
• InChIKey: FXCOLMDDHSTZIY-RCNBIBPKSA-N

Properties

• Density: 1.304g/cm³ (Cal.)