(3S)-3-Amino-4-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-Hydroxy-1-Oxo-3-Phenylpropan-2-Yl]Carbamoyl]Pyrrolidin-1-Yl]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]Amino]-3-Methyl-1-Oxopentan-2-Yl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]Amino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-4-Oxobutanoic Acid
[CAS# 11128-99-7]

Identification

• Name: (3S)-3-Amino-4-[[(2S)-5-(Diaminomethylideneamino)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-Hydroxy-1-Oxo-3-Phenylpropan-2-Yl]Carbamoyl]Pyrrolidin-1-Yl]-3-(3H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]Amino]-3-Methyl-1-Oxopentan-2-Yl]Amino]-3-(4-Hydroxyphenyl)-1-Oxopropan-2-Yl]Amino]-3-Methyl-1-Oxobutan-2-Yl]Amino]-1-Oxopentan-2-Yl]Amino]-4-Oxobutanoic Acid
• Synonyms: (3S)-3-Amino-4-[[(1S)-4-Guanidino-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[(2S)-2-[[(1S)-2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Pyrrolidin-1-Yl]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Butyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxo-Ethyl]Carbamoyl]-2-Methyl-Propyl]Carbamoyl]Butyl]Amino]-4-Oxo-Butanoic Acid; (3S)-3-Amino-4-[[(1S)-4-Guanidino-1-[[[(1S)-1-[[[(1S)-2-[[(1S,2S)-1-[[[(1S)-2-[(2S)-2-[[[(1S)-2-Hydroxy-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]-1-Pyrrolidinyl]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylbutyl]Amino]-1-[(4-Hydroxyphenyl)Methyl]-2-Oxoethyl]Amino]-Oxomethyl]-2-Methylpropyl]Amino]-Oxomethyl]Butyl]Amino]-4-Oxobutanoic Acid; (3S)-3-Amino-4-[[(1S)-1-[[(1S)-1-[[(1S)-2-[[(1S,2S)-1-[[(1S)-2-[(2S)-2-[[(1S)-1-(Benzyl)-2-Hydroxy-2-Keto-Ethyl]Carbamoyl]Pyrrolidin-1-Yl]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Butyl]Amino]-1-(4-Hydroxybenzyl)-2-Keto-Ethyl]Carbamoyl]-2-Methyl-Propyl]Carbamoyl]-4-Guanidino-Butyl]Amino]-4-Keto-Butyric Acid
• Molecular Formula: C₅₀H₇₁N₁₃O₁₂
• Molecular Weight: 1046.19
• CAS Registry Number: 11128-99-7
• SMILES: [C@@H]1(N(CCC1)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)CCCN=C(N)N)C(C)C)CC2=CC=C(O)C=C2)[C@H](CC)C)CC3=CN=C[NH]3)C(=O)N[C@@H](CC4=CC=CC=C4)C(O)=O
• InChI: 1S/C50H71N13O12/c1-5-28(4)41(47(72)59-36(23-31-25-54-26-56-31)48(73)63-20-10-14-38(63)45(70)60-37(49(74)75)22-29-11-7-6-8-12-29)62-44(69)35(21-30-15-17-32(64)18-16-30)58-46(71)40(27(2)3)61-43(68)34(13-9-19-55-50(52)53)57-42(67)33(51)24-39(65)66/h6-8,11-12,15-18,25-28,33-38,40-41,64H,5,9-10,13-14,19-24,51H2,1-4H3,(H,54,56)(H,57,67)(H,58,71)(H,59,72)(H,60,70)(H,61,68)(H,62,69)(H,65,66)(H,74,75)(H4,52,53,55)/t28-,33-,34-,35-,36-,37-,38-,40-,41-/m0/s1
• InChIKey: CZGUSIXMZVURDU-JZXHSEFVSA-N

Properties

• Density: 1.439g/cm³ (Cal.)
• solubility: Soluble to 0.30 mg/ml in water

References

• (1): Pawel L. Urban, Konstantins Jefimovs, Andrea Amantonico, Stephan R. Fagerer, Thomas Schmid, Stefanie Mädler, Josep Puigmarti-Luis, Nils Goedecke and Renato Zenobi. High-density micro-arrays for mass spectrometry, Lab Chip, 2010, 10, 3206.