The IUPAC name of Disomotide is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-hydroxy-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid. With the CAS registry number 181477-43-0, it is also named as (186-L-Methionine)melanocyte protein Pmel 17 (human melanoma-associated ME20 antigen)-(185-193)-peptide. The product's classification code is Melanoma Peptide Vaccine. In addition, its molecular formula is C47H74N10O14S and molecular weight is 1035.21.
The other characteristics of Disomotide can be summarized as: (1)ACD/LogP: 2.44; (2)# of Rule of 5 Violations: 3; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 24; (8)#H bond donors: 14; (9)#Freely Rotating Bonds: 33; (10)Polar Surface Area: 273.16 Å2; (11)Index of Refraction: 1.568; (12)Molar Refractivity: 262.44 cm3; (13)Molar Volume: 801.4 cm3; (14)Polarizability: 104.04×10-24cm3; (15)Surface Tension: 60.6 dyne/cm; (16)Density: 1.291 g/cm3; (17)Flash Point: 831.1 °C; (18)Enthalpy of Vaporization: 232.51 kJ/mol; (19)Boiling Point: 1450.7 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CO)Cc1ccccc1)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)CC)CCSC)CC(=O)O)CCC(=O)N)C(C)C)CCC2
(2)InChI: InChI=1/C47H74N10O14S/c1-8-26(6)36(49)45(68)51-29(18-20-72-7)39(62)52-31(22-35(60)61)42(65)50-28(16-17-34(48)59)40(63)55-37(24(2)3)46(69)57-19-12-15-33(57)44(67)53-30(21-27-13-10-9-11-14-27)41(64)54-32(23-58)43(66)56-38(25(4)5)47(70)71/h9-11,13-14,24-26,28-33,36-38,58H,8,12,15-23,49H2,1-7H3,(H2,48,59)(H,50,65)(H,51,68)(H,52,62)(H,53,67)(H,54,64)(H,55,63)(H,56,66)(H,60,61)(H,70,71)/t26-,28-,29-,30-,31-,32-,33-,36-,37-,38-/m0/s1
(3)InChIKey: BDQMCYCLZBSYJZ-BBXCZNCNBT
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