4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylicacid,6-[[(2R)-2-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-,(2S,5R,6R)-

The Pipracil, with the cas register number 61477-96-1, has the IUPAC name of (2S,5R,6R)-6-[[(2R)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid. This is a kind of white crystalline powder and is soluble in water and carbinol, ethanol while insoluble in acetone, ethyl acetate. Besides, its product categories are including Antibiotic Explorer.

The characteristics of this kind of chemical are as follows: (1)ACD/LogP: 1.88; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -1.1; (4)ACD/LogD (pH 7.4): -1.85; (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: 12; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 153.15; (13)Index of Refraction: 1.678; (14)Molar Refractivity: 128.46 cm³; (15)Molar Volume: 340.5 cm³; (16)Polarizability: 50.92 ×10^-24 cm³; (17)Surface Tension: 80.6 dyne/cm; (18)Density: 1.51 g/cm³; (19)Exact Mass: 517.163119; (20)MonoIsotopic Mass: 517.163119; (21)Topological Polar Surface Area: 182; (22)Heavy Atom Count: 36; (23)Formal Charge: 0; (24)Complexity: 982.

As to its usage, it is usually applied in pharmaceutics. It could be used as the broad-spectrum, low-toxicity third generation semisynthetic penicillin which has the better bactericidal action than the current semisynthetic penicillin; And it has good antibacterial activity to Gram-positive and GNB.

Additionally, the following datas could be converted into the molecular structure:
(1)Canonical SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
(2)Isomeric SMILES: CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O
(3)InChI: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14-,15+,20-/m1/s1
(4)InChIKey: IVBHGBMCVLDMKU-GXNBUGAJSA-N 

Below are the toxicity information of this chemical: