Rohdei-litorin

The Rohdei-litorin, with the CAS registry number 96563-00-7, is also known as Pyroglutamyl-leucyl-tryptophyl-alanyl-threonyl-glycyl-histidyl-phenylalanyl-methioninamide. This chemical's molecular formula is C₅₁H₆₉N₁₃O₁₁S and molecular weight is 1072.25. Its IUPAC name is called (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-oxopyrrolidine-2-carboxamide.

Physical properties of Rohdei-litorin: (1)ACD/LogP: 0.19; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1; (4)ACD/LogD (pH 7.4): 0.11; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.95; (8)ACD/KOC (pH 7.4): 25.26; (9)#H bond acceptors: 24; (10)#H bond donors: 14; (11)#Freely Rotating Bonds: 30; (12)Index of Refraction: 1.612; (13)Molar Refractivity: 280.8 cm³; (14)Molar Volume: 806.8 cm³; (15)Surface Tension: 65.1 dyne/cm; (16)Density: 1.328 g/cm³; (17)Flash Point: 938.8 °C; (18)Enthalpy of Vaporization: 267.87 kJ/mol; (19)Boiling Point: 1628.8 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1NC(=O)CC1)C(C)CC)Cc3c2ccccc2nc3)C)[C@H](O)C)Cc4cncn4)Cc5ccccc5)CCSC
(2)InChI: InChI=1/C51H69N13O11S/c1-6-27(2)42(63-46(70)36-16-17-40(66)58-36)51(75)62-38(21-31-23-54-34-15-11-10-14-33(31)34)47(71)57-28(3)45(69)64-43(29(4)65)50(74)55-25-41(67)59-39(22-32-24-53-26-56-32)49(73)61-37(20-30-12-8-7-9-13-30)48(72)60-35(44(52)68)18-19-76-5/h7-15,23-24,26-29,35-39,42-43,54,65H,6,16-22,25H2,1-5H3,(H2,52,68)(H,53,56)(H,55,74)(H,57,71)(H,58,66)(H,59,67)(H,60,72)(H,61,73)(H,62,75)(H,63,70)(H,64,69)/t27?,28-,29+,35-,36-,37-,38-,39-,42-,43-/m0/s1
(3)InChIKey: NMFJABRQXAWSEW-FDPISEIIBH