(2S)-6-Amino-2-[[(2S)-2-[[(E,2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Amino-4-Oxobutanoyl]Amino]-3-(4H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pent-3-Enoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanamide
[CAS# 137668-62-3]

Identification

• Name: (2S)-6-Amino-2-[[(2S)-2-[[(E,2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Amino-4-Oxobutanoyl]Amino]-3-(4H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenylpropanoyl]Amino]-5-(Diaminomethylideneamino)Pent-3-Enoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanamide
• Synonyms: (2S)-6-Amino-2-[[(2S)-2-[[(E,2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Amino-4-Oxo-Butanoyl]Amino]-3-(4H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pent-3-Enoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanamide; (2S)-6-Amino-2-[[(2S)-2-[[(E,2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Amino-1,4-Dioxobutyl]Amino]-3-(4H-Imidazol-4-Yl)-1-Oxopropyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-5-Guanidino-1-Oxopent-3-Enyl]Amino]-3-(1H-Indol-3-Yl)-1-Oxopropyl]Amino]Hexanamide; (2S)-6-Amino-2-[[(2S)-2-[[(E,2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-Amino-4-Keto-Butanoyl]Amino]-3-(4H-Imidazol-4-Yl)Propanoyl]Amino]-3-Phenyl-Propanoyl]Amino]-5-Guanidino-Pent-3-Enoyl]Amino]-3-(1H-Indol-3-Yl)Propanoyl]Amino]Hexanamide
• Molecular Formula: C₄₂H₅₆N₁₄O₇
• Molecular Weight: 868.99
• CAS Registry Number: 137668-62-3
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC=O)CC1N=CN=C1)CC2=CC=CC=C2)\C=C\CN=C(N)N)(CC3=C[NH]C4=CC=CC=C34)C(=O)N[C@@H](CCCCN)C(=O)N
• InChI: 1S/C42H56N14O7/c43-16-7-6-13-31(36(45)58)52-40(62)34(20-26-22-50-30-12-5-4-11-28(26)30)56-38(60)32(14-8-17-49-42(46)47)53-39(61)33(19-25-9-2-1-3-10-25)55-41(63)35(21-27-23-48-24-51-27)54-37(59)29(44)15-18-57/h1-5,8-12,14,18,22-24,27,29,31-35,50H,6-7,13,15-17,19-21,43-44H2,(H2,45,58)(H,52,62)(H,53,61)(H,54,59)(H,55,63)(H,56,60)(H4,46,47,49)/b14-8+/t27?,29-,31-,32-,33+,34-,35-/m0/s1
• InChIKey: REPSESXCSAOJCV-BJFGHLDZSA-N

Properties

• Density: 1.45g/cm³ (Cal.)