Deltibant
[CAS# 140661-97-8]

Identification

• Name: Deltibant
• Synonyms: D-Arginyl-L-Arginyl-L-Prolyl-Trans-4-Hydroxy-L-Prolyl-S-(1-(6-(3-Mercapto-2,5-Dioxo-1-Pyrrolidinyl)Hexyl)-2,5-Dioxo-3-Pyrrolidinyl)-L-Cysteinyl-L-Phenylalanyl-L-Seryl-D-Phenylalanyl-L-Leucyl-L-Arginine (5-5')-Sulfide With D-Arginyl-L-Arginyl-L-Prolyl-Trans-4-Hydroxy-L-Prolyl-L-Cysteinyl-L-Phenylalanyl-L-Seryl-D-Phenylalanyl-L-Leucyl-L-Arginine; Deltibant; L-Arginine, D-Arginyl-L-Arginyl-L-Prolyl-Trans-4-Hydroxy-L-Prolyl-S-(1-(6-(3-Mercapto-2,5-Dioxo-1-Pyrrolidinyl)Hexyl)-2,5-Dioxo-3-Pyrrolidinyl)-L-Cysteinyl-L-Phenylalanyl-L-Seryl-D-Phenylalanyl-L-Leucyl-, (5-5')-Sulfide With D-Arginyl-L-Arginyl-L-Prolyl-Trans-4-Hydroxy-L-Prolyl-L-Cysteinyl-L-Phenylalanyl-L-Seryl-D-Phenylalanyl-L-Leucyl-L-Arginine
• Molecular Formula: C₁₂₈H₁₉₄N₄₀O₂₈S₂
• Molecular Weight: 2805.31
• CAS Registry Number: 140661-97-8
• SMILES: [C@@H]1(N(C(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CCCNC(=N)N)CCC1)C(=O)N2[C@@H](C[C@@H](O)C2)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSC3C(=O)N(C(=O)C3)CCCCCCN8C(=O)C(SC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H]5N(C(=O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](N)CCCNC(=N)N)CCCNC(=N)N)CCC4)C[C@H](O)C5)CC6=CC=CC=C6)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)CC7=CC=CC=C7)CC8=O)C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCCNC(=N)N)CC(C)C)CC9=CC=CC=C9)CC%10=CC=CC=C%10
• InChI: 1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97?,98?/m1/s1
• InChIKey: JKUYFMHGTOPVMR-BDVDZANVSA-N