(2S)-N-[(2S)-1-[[(2S)-1-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]-5-Oxopyrrolidine-2-Carboxamide
[CAS# 77160-98-6]

Identification

• Name: (2S)-N-[(2S)-1-[[(2S)-1-[6-[(3',6'-Dihydroxy-3-Oxospiro[2-Benzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexyl]Pyrrolidine-2-Carbonyl]Amino]-3-(4H-Imidazol-4-Yl)-1-Oxopropan-2-Yl]-5-Oxopyrrolidine-2-Carboxamide
• Synonyms: (2S)-N-[(1S)-2-[[(2S)-1-[6-[(3',6'-Dihydroxy-3-Oxo-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Carbamothioylamino]Hexyl]Pyrrolidine-2-Carbonyl]Amino]-1-(4H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]-5-Oxo-Pyrrolidine-2-Carboxamide; (2S)-N-[(1S)-2-[[[(2S)-1-[6-[[[(3',6'-Dihydroxy-3-Oxo-5-Spiro[Isobenzofuran-1,9'-Xanthene]Yl)Amino]-Thioxomethyl]Amino]Hexyl]-2-Pyrrolidinyl]-Oxomethyl]Amino]-1-(4H-Imidazol-4-Ylmethyl)-2-Oxoethyl]-5-Oxo-2-Pyrrolidinecarboxamide; (2S)-N-[(1S)-2-[[(2S)-1-[6-[(3',6'-Dihydroxy-3-Keto-Spiro[Isobenzofuran-1,9'-Xanthene]-5-Yl)Thiocarbamoylamino]Hexyl]Pyrrolidine-2-Carbonyl]Amino]-1-(4H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]-5-Keto-Pyrrolidine-2-Carboxamide
• Molecular Formula: C₄₃H₄₆N₈O₉S
• Molecular Weight: 850.94
• CAS Registry Number: 77160-98-6
• SMILES: [C@@H]1(N(CCC1)CCCCCCNC(=S)NC6=CC2=C(C3(OC2=O)C5=C(OC4=C3C=CC(=C4)O)C=C(O)C=C5)C=C6)C(=O)NC(=O)[C@@H](NC(=O)[C@H]7NC(=O)CC7)CC8N=CN=C8
• InChI: 1S/C43H46N8O9S/c52-26-8-11-30-35(20-26)59-36-21-27(53)9-12-31(36)43(30)29-10-7-24(18-28(29)41(58)60-43)47-42(61)45-15-3-1-2-4-16-51-17-5-6-34(51)40(57)50-39(56)33(19-25-22-44-23-46-25)49-38(55)32-13-14-37(54)48-32/h7-12,18,20-23,25,32-34,52-53H,1-6,13-17,19H2,(H,48,54)(H,49,55)(H2,45,47,61)(H,50,56,57)/t25?,32-,33-,34-/m0/s1
• InChIKey: OGUJVFXDNYVNBA-ZOLPRCKCSA-N

Properties

• Density: 1.559g/cm³ (Cal.)