Ditekirene
[CAS# 103336-05-6]

Identification

• Name: Ditekirene
• Synonyms: Tert-Butyl (2S)-2-[[(1S)-2-[[(1S)-2-[[(1S,2S,4S)-2-Hydroxy-1-Isobutyl-5-Methyl-4-[[(1S,2S)-2-Methyl-1-(2-Pyridylmethylcarbamoyl)Butyl]Carbamoyl]Hexyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxo-Ethyl]-Methyl-Amino]-2-Oxo-1-(Phenylmethyl)Ethyl]Carbamoyl]Pyrrolidine-1-Carboxylate; (2S)-2-[[[(1S)-2-[[(1S)-2-[[(1S,2S,4S)-2-Hydroxy-1-Isobutyl-5-Methyl-4-[[[(1S,2S)-2-Methyl-1-[Oxo-(2-Pyridylmethylamino)Methyl]Butyl]Amino]-Oxomethyl]Hexyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Oxoethyl]-Methylamino]-2-Oxo-1-(Phenylmethyl)Ethyl]Amino]-Oxomethyl]-1-Pyrrolidinecarboxylic Acid Tert-Butyl Ester; (2S)-2-[[(1S)-1-(Benzyl)-2-[[(1S)-2-[[(1S,2S,4S)-2-Hydroxy-1-Isobutyl-5-Methyl-4-[[(1S,2S)-2-Methyl-1-(2-Pyridylmethylcarbamoyl)Butyl]Carbamoyl]Hexyl]Amino]-1-(3H-Imidazol-4-Ylmethyl)-2-Keto-Ethyl]-Methyl-Amino]-2-Keto-Ethyl]Carbamoyl]Pyrrolidine-1-Carboxylic Acid Tert-Butyl Ester
• Molecular Formula: C₅₀H₇₅N₉O₈
• Molecular Weight: 930.20
• CAS Registry Number: 103336-05-6
• SMILES: [C@@H](NC(=O)[C@@H](C[C@H](O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@H]1N(C(OC(C)(C)C)=O)CCC1)CC2=CC=CC=C2)C)CC3=CN=C[NH]3)CC(C)C)C(C)C)(C(=O)NCC4=NC=CC=C4)[C@H](CC)C
• InChI: 1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37-,38-,39-,40-,41-,42-,43-/m0/s1
• InChIKey: SASWSEQJAITMKS-JJNNLWIXSA-N

Properties

• Density: 1.178g/cm³ (Cal.)
• Boiling point: 1156.625°C at 760 mmHg (Cal.)
• Flash point: 653.303°C (Cal.)