RANATENSIN

The Ranatensin (8CI,9CI), with the CAS registry number 29451-71-6, is also known as Pyro-glu-val-pro-gln-trp-ala-val-gly-his-phe-met-amide. It belongs to the product category of Peptide. This chemical's molecular formula is C₆₁H₈₄N₁₆O₁₃S and molecular weight is 1281.48. Its IUPAC name is called (2S)-N-[(2S)-1-[[(2S)-1-[[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-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-1-[3-methyl-2-[(5-oxopyrrolidine-2-carbonyl)amino]butanoyl]pyrrolidine-2-carbonyl]amino]pentanediamide.

Physical properties of Ranatensin (8CI,9CI): (1)ACD/LogP: -0.33; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.52; (4)ACD/LogD (pH 7.4): -0.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.02; (8)ACD/KOC (pH 7.4): 13.24; (9)#H bond acceptors: 29; (10)#H bond donors: 16; (11)#Freely Rotating Bonds: 34; (12)Index of Refraction: 1.607; (13)Molar Refractivity: 334.02 cm³; (14)Molar Volume: 966 cm³; (15)Surface Tension: 64.9 dyne/cm; (16)Density: 1.326 g/cm³; (17)Flash Point: 1036.6 °C; (18)Enthalpy of Vaporization: 291.01 kJ/mol; (19)Boiling Point: 1790.5 °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(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]2N(C(=O)C(NC(=O)C1NC(=O)CC1)C(C)C)CCC2)CCC(=O)N)Cc4c3ccccc3nc4)C)C(C)C)Cc5cncn5)Cc6ccccc6)CCSC
(2)InChI: InChI=1/C61H84N16O13S/c1-32(2)50(60(89)66-30-49(80)70-45(27-37-29-64-31-67-37)58(87)73-43(25-35-13-8-7-9-14-35)57(86)71-40(52(63)81)22-24-91-6)75-53(82)34(5)68-56(85)44(26-36-28-65-39-16-11-10-15-38(36)39)74-54(83)42(18-20-47(62)78)72-59(88)46-17-12-23-77(46)61(90)51(33(3)4)76-55(84)41-19-21-48(79)69-41/h7-11,13-16,28-29,31-34,40-46,50-51,65H,12,17-27,30H2,1-6H3,(H2,62,78)(H2,63,81)(H,64,67)(H,66,89)(H,68,85)(H,69,79)(H,70,80)(H,71,86)(H,72,88)(H,73,87)(H,74,83)(H,75,82)(H,76,84)/t34-,40-,41?,42-,43-,44-,45-,46-,50?,51?/m0/s1
(3)InChIKey: AUOCWSNQHWTPIJ-CFWJHKRRBM