The b-Neoendorphin (human) (9CI), with the CAS registry number 77739-21-0, has the systematic name of L-tyrosylglycylglycyl-L-phenylalanyl-L-leucyl-N5-(diaminomethylidene)-L-ornithyl-L-lysyl-L-tyrosyl-L-proline. And the molecular formula of the chemical is C54H77N13O12.
The characteristics of b-Neoendorphin (human) (9CI) are as followings: (1)ACD/LogP: 1.59; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.89; (4)ACD/LogD (pH 7.4): -2.25; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 25; (10)#H bond donors: 18; (11)#Freely Rotating Bonds: 36; (12)Polar Surface Area: 232.56 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 287.13 cm3; (15)Molar Volume: 784.6 cm3; (16)Polarizability: 113.83×10-24cm3; (17)Surface Tension: 61.1 dyne/cm; (18)Density: 1.4 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)[C@H]4N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)Cc2ccccc2)CC(C)C)CCC/N=C(\N)N)CCCCN)Cc3ccc(O)cc3)CCC4
(2)InChI: InChI=1/C54H77N13O12/c1-32(2)26-41(65-51(76)42(28-33-10-4-3-5-11-33)62-46(71)31-60-45(70)30-61-47(72)38(56)27-34-15-19-36(68)20-16-34)50(75)64-40(13-8-24-59-54(57)58)48(73)63-39(12-6-7-23-55)49(74)66-43(29-35-17-21-37(69)22-18-35)52(77)67-25-9-14-44(67)53(78)79/h3-5,10-11,15-22,32,38-44,68-69H,6-9,12-14,23-31,55-56H2,1-2H3,(H,60,70)(H,61,72)(H,62,71)(H,63,73)(H,64,75)(H,65,76)(H,66,74)(H,78,79)(H4,57,58,59)/t38-,39-,40-,41-,42-,43-,44-/m0/s1
(3)InChIKey: RTXIYIQLESPXIV-VLOLPVCOBE
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