Arfalasin
[CAS# 60173-73-1]

Identification

• Name: Arfalasin
• Synonyms: (2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-Amino-4-Oxo-Butanoyl)Amino]-5-Guanidino-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-2-Phenyl-Acetic Acid; (2S)-2-[[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-Amino-1,4-Dioxobutyl)Amino]-5-Guanidino-1-Oxopentyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-3-Methyl-1-Oxobutyl]Amino]-3-(3H-Imidazol-4-Yl)-1-Oxopropyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-2-Phenylacetic Acid; (2S)-2-[[1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-Amino-4-Keto-Butanoyl)Amino]-5-Guanidino-Pentanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(4-Hydroxyphenyl)Propanoyl]Amino]-3-Methyl-Butanoyl]Amino]-3-(3H-Imidazol-4-Yl)Propanoyl]Pyrrolidine-2-Carbonyl]Amino]-2-Phenyl-Acetic Acid
• Molecular Formula: C₄₈H₆₇N₁₃O₁₁
• Molecular Weight: 1002.14
• CAS Registry Number: 60173-73-1
• SMILES: [C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)N)CCCN=C(N)N)C(C)C)CC1=CC=C(O)C=C1)C(C)C)(C(=O)N2C(CCC2)C(=O)N[C@@H](C3=CC=CC=C3)C(O)=O)CC4=CN=C[NH]4
• InChI: 1S/C48H67N13O11/c1-26(2)38(58-41(65)32(12-8-20-53-48(50)51)55-37(64)19-18-36(49)63)44(68)56-33(22-28-14-16-31(62)17-15-28)42(66)59-39(27(3)4)45(69)57-34(23-30-24-52-25-54-30)46(70)61-21-9-13-35(61)43(67)60-40(47(71)72)29-10-6-5-7-11-29/h5-7,10-11,14-17,24-27,32-35,38-40,62H,8-9,12-13,18-23H2,1-4H3,(H2,49,63)(H,52,54)(H,55,64)(H,56,68)(H,57,69)(H,58,65)(H,59,66)(H,60,67)(H,71,72)(H4,50,51,53)/t32-,33-,34-,35?,38-,39-,40-/m0/s1
• InChIKey: IBGNPQRJAXAGJH-BNZRSSFDSA-N

Properties

• Density: 1.436g/cm³ (Cal.)