2-[[(2S)-4-Amino-2-[[(3S)-1-Carbamimidoylpiperidin-3-Yl]Methyl-Naphthalen-2-Ylsulfonylamino]-4-Oxobutanoyl]-Cyclopropylamino]Acetic Acid Hydrate
[CAS# 159668-20-9]

Identification

• Name: 2-[[(2S)-4-Amino-2-[[(3S)-1-Carbamimidoylpiperidin-3-Yl]Methyl-Naphthalen-2-Ylsulfonylamino]-4-Oxobutanoyl]-Cyclopropylamino]Acetic Acid Hydrate
• Synonyms: 2-[[(2S)-4-Amino-2-[[(3S)-1-Carbamimidoyl-3-Piperidyl]Methyl-(2-Naphthylsulfonyl)Amino]-4-Oxo-Butanoyl]-Cyclopropyl-Amino]Acetic Acid Hydrate; 2-[[(2S)-4-Amino-2-[[(3S)-1-Carbamimidoyl-3-Piperidinyl]Methyl-(2-Naphthylsulfonyl)Amino]-1,4-Dioxobutyl]-Cyclopropylamino]Acetic Acid Hydrate; 2-[[(2S)-2-[[(3S)-1-Amidino-3-Piperidyl]Methyl-(2-Naphthylsulfonyl)Amino]-4-Amino-4-Keto-Butanoyl]-Cyclopropyl-Amino]Acetic Acid Hydrate
• Molecular Formula: C₂₆H₃₆N₆O₇S
• Molecular Weight: 576.67
• CAS Registry Number: 159668-20-9
• SMILES: [C@H](C(N(CC(=O)O)C1CC1)=O)(N([S](=O)(=O)C3=CC=C2C=CC=CC2=C3)C[C@@H]4CN(CCC4)C(=N)N)CC(=O)N.O
• InChI: 1S/C26H34N6O6S.H2O/c27-23(33)13-22(25(36)31(16-24(34)35)20-8-9-20)32(15-17-4-3-11-30(14-17)26(28)29)39(37,38)21-10-7-18-5-1-2-6-19(18)12-21;/h1-2,5-7,10,12,17,20,22H,3-4,8-9,11,13-16H2,(H2,27,33)(H3,28,29)(H,34,35);1H2/t17-,22-;/m0./s1
• InChIKey: LQROGLFHUNEOES-ZLLYMXMVSA-N

Properties

• Boiling point: 857.6°C at 760 mmHg (Cal.)
• Flash point: 472.5°C (Cal.)