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The 2-9-Bradykinin is an organic compound with the formula C44H61N11O10. The IUPAC name of this chemical is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid. With the CAS registry number 16875-11-9, it is also named as Prolylprolylglycylphenylalanylserylprolylphenylalanylarginine. The product's categories are Peptide; BradykininsPeptides and Proteins; Bradykinins; Neuropeptides; Peptides for Cell Biology.
Physical properties about 2-9-Bradykinin are: (1)ACD/LogP: 1.22; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -2.28; (4)ACD/LogD (pH 7.4): -2.26; (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: 21; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 23; (12)Polar Surface Area: 199.78 Å2; (13)Index of Refraction: 1.684; (14)Molar Refractivity: 234.23 cm3; (15)Molar Volume: 616.3 cm3; (16)Polarizability: 92.85×10-24cm3; (17)Surface Tension: 66 dyne/cm; (18)Density: 1.46 g/cm3.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C(N1CCCC1C(=O)NCC(=O)NC(C(=O)NC(C(=O)N3C(C(=O)NC(C(=O)NC(C(=O)O)CCC/N=C(\N)N)Cc2ccccc2)CCC3)CO)Cc4ccccc4)C5NCCC5
(2)InChI: InChI=1/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)
(3)InChIKey: ZZHVXIPXTCBVBE-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C44H61N11O10/c45-44(46)48-20-8-16-30(43(64)65)51-38(59)32(24-28-13-5-2-6-14-28)52-40(61)35-18-10-22-55(35)42(63)33(26-56)53-37(58)31(23-27-11-3-1-4-12-27)50-36(57)25-49-39(60)34-17-9-21-54(34)41(62)29-15-7-19-47-29/h1-6,11-14,29-35,47,56H,7-10,15-26H2,(H,49,60)(H,50,57)(H,51,59)(H,52,61)(H,53,58)(H,64,65)(H4,45,46,48)
(5)Std. InChIKey: ZZHVXIPXTCBVBE-UHFFFAOYSA-N