Orbofiban acetate
[CAS# 165800-05-5]

Identification

• Name: Orbofiban acetate
• Synonyms: Acetic Acid; Ethyl 3-[[(3S)-1-(4-Carbamimidoylphenyl)-2-Oxo-Pyrrolidin-3-Yl]Carbamoylamino]Propanoate; Ethyl 3-[[(3S)-1-(4-Carbamimidoylphenyl)-2-Oxo-Pyrrolidin-3-Yl]Carbamoylamino]Propanoate; Hydrate; Acetic Acid; 3-[[[[(3S)-1-(4-Carbamimidoylphenyl)-2-Oxo-3-Pyrrolidinyl]Amino]-Oxomethyl]Amino]Propanoic Acid Ethyl Ester
• Molecular Formula: C₇₆H₁₁₀N₂₀O₂₅
• Molecular Weight: 1703.82
• CAS Registry Number: 165800-05-5
• SMILES: O.N1(C(=O)[C@@H](NC(=O)NCCC(OCC)=O)CC1)C2=CC=C(C=C2)C(=N)N.[C@@H]4(NC(=O)NCCC(OCC)=O)C(=O)N(C3=CC=C(C=C3)C(=N)N)CC4.[C@@H]6(NC(=O)NCCC(OCC)=O)C(=O)N(C5=CC=C(C=C5)C(=N)N)CC6.[C@@H]8(NC(=O)NCCC(OCC)=O)C(=O)N(C7=CC=C(C=C7)C(=N)N)CC8.C(=O)(O)C.C(=O)(O)C.O=C(O)C.C(=O)(O)C
• InChI: 1S/4C17H23N5O4.4C2H4O2.H2O/c4*1-2-26-14(23)7-9-20-17(25)21-13-8-10-22(16(13)24)12-5-3-11(4-6-12)15(18)19;4*1-2(3)4;/h4*3-6,13H,2,7-10H2,1H3,(H3,18,19)(H2,20,21,25);4*1H3,(H,3,4);1H2/t4*13-;;;;;/m0000...../s1
• InChIKey: SVMJTTTTYFMATC-QSGPNNMYSA-N