Senktide

The Senktide, with the CAS registry number 106128-89-6, is also known as N-(3-Carboxypropanoyl)-L-alpha-aspartyl-L-phenylalanyl-N-methyl-L-phenylalanylglycyl-L-leucyl-L-methioninamide. It belongs to the product categories of Tachykinin receptor; Peptide. This chemical's molecular formula is C₄₀H₅₅N₇O₁₁S and molecular weight is 841.97. What's more, its IUPAC name is (3S)-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-[(4-hydroxy-4-oxobutanoyl)amino]-4-oxobutanoic acid. Its storage temperature is -20°C.

Physical properties of Senktide are: (1)ACD/LogP: 2.90; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 0.75; (4)ACD/LogD (pH 7.4): -1.81; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 6.37; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 18; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 26; (12)Polar Surface Area: 220.07 Ų; (13)Index of Refraction: 1.579; (14)Molar Refractivity: 217.06 cm³; (15)Molar Volume: 652.4 cm³; (16)Surface Tension: 57.7 dyne/cm; (17)Density: 1.29 g/cm³; (18)Flash Point: 717.4 °C; (19)Enthalpy of Vaporization: 197.55 kJ/mol; (20)Boiling Point: 1262.6 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=CC=C1)N(C)C(=O)C(CC2=CC=CC=C2)NC(=O)C(CC(=O)O)NC(=O)CCC(=O)O
(2)Isomeric SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)N (C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
(3)InChI: InChI=1S/C40H55N7O11S/c1-24(2)19-28(37(55)45-27(36(41)54)17-18-59-4)44-33(49)23-42-39(57)31(21-26-13-9-6-10-14-26)47(3)40(58)30(20-25-11-7-5-8-12-25)46-38(56)29(22-35(52)53)43-32(48)15-16-34(50)51/h5-14,24,27-31H,15-23H2,1-4H3,(H2,41,54)(H,42,57)(H,43,48)(H,44,49)(H,45,55)(H,46,56)(H,50,51)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
(4)InChIKey: HMHYXLVEFVGOPM-QKUYTOGTSA-N