(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenylpropanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-3-Hydroxybutanoyl]Amino]-3-Hydroxypropanoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]-6-(Diaminomethylideneamino)Hexanoic Acid
[CAS# 72826-15-4]

Identification

• Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenylpropanoyl]Amino]-4-Methylsulfanylbutanoyl]Amino]-3-Hydroxybutanoyl]Amino]-3-Hydroxypropanoyl]Amino]-5-Hydroxy-5-Oxopentanoyl]Amino]-6-(Diaminomethylideneamino)Hexanoic Acid
• Synonyms: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-Methylsulfanyl-Butanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-5-Hydroxy-5-Oxo-Pentanoyl]Amino]-6-Guanidino-Hexanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)-1-Oxopropyl]Amino]-1-Oxopropyl]Amino]-1-Oxoethyl]Amino]-1-Oxo-3-Phenylpropyl]Amino]-4-(Methylthio)-1-Oxobutyl]Amino]-3-Hydroxy-1-Oxobutyl]Amino]-3-Hydroxy-1-Oxopropyl]Amino]-5-Hydroxy-1,5-Dioxopentyl]Amino]-6-Guanidinohexanoic Acid; (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-2-[[(2S)-2-Amino-3-(4-Hydroxyphenyl)Propanoyl]Amino]Propanoyl]Amino]Acetyl]Amino]-3-Phenyl-Propanoyl]Amino]-4-(Methylthio)Butanoyl]Amino]-3-Hydroxy-Butanoyl]Amino]-3-Hydroxy-Propanoyl]Amino]-5-Hydroxy-5-Keto-Pentanoyl]Amino]-6-Guanidino-Hexanoic Acid
• Molecular Formula: C₄₇H₇₀N₁₂O₁₅S
• Molecular Weight: 1075.20
• CAS Registry Number: 72826-15-4
• SMILES: [C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)C)CC2=CC=CC=C2)CCSC)([C@H](O)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCCN=C(N)N)C(O)=O)CO
• InChI: 1S/C47H70N12O15S/c1-25(53-40(67)30(48)21-28-12-14-29(62)15-13-28)39(66)52-23-36(63)54-34(22-27-9-5-4-6-10-27)43(70)56-32(18-20-75-3)42(69)59-38(26(2)61)45(72)58-35(24-60)44(71)55-31(16-17-37(64)65)41(68)57-33(46(73)74)11-7-8-19-51-47(49)50/h4-6,9-10,12-15,25-26,30-35,38,60-62H,7-8,11,16-24,48H2,1-3H3,(H,52,66)(H,53,67)(H,54,63)(H,55,71)(H,56,70)(H,57,68)(H,58,72)(H,59,69)(H,64,65)(H,73,74)(H4,49,50,51)/t25-,26-,30+,31+,32+,33+,34+,35+,38+/m1/s1
• InChIKey: KRODIMYXKFCEHY-VHUVRACXSA-N

Properties

• Density: 1.469g/cm³ (Cal.)