CGP 42112

The CGP 42112, with CAS registry number 127060-75-7, has the systematic name of N~6~-{N~2~-[(benzyloxy)carbonyl]-N~5~-(diaminomethylidene)-L-ornithyl}-N~2~-[N-(pyridin-3-ylcarbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine. This chemical is a kind of white solid. And it should be stored at the temperature of 2-8°C. When use this chemical, do not breathe dust and avoid contact with skin and eyes.

Physical properties of CGP 42112: (1)ACD/LogP: 2.38; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -0.94; (4)ACD/LogD (pH 7.4): -0.2; (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): 1.25; (9)#H bond acceptors: 24; (10)#H bond donors: 13; (11)#Freely Rotating Bonds: 31; (12)Polar Surface Area: 236.48 Å²; (13)Index of Refraction: 1.659; (14)Molar Refractivity: 277.33 cm³; (15)Molar Volume: 752 cm³; (16)Polarizability: 109.94 10^-24cm³; (17)Surface Tension: 60.2 dyne/cm; (18)Density: 1.39 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)[C@@H](NC(=O)[C@H]5N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cccnc1)Cc2ccc(O)cc2)CCCCNC(=O)[C@@H](NC(=O)OCc3ccccc3)CCC/N=C(\N)N)Cc4cncn4)CCC5)[C@@H](C)CC
(2)InChI: InChI=1/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
(3)InChIKey: UXGNARZDONUMMK-LRMQDCNJBB
(4)Std. InChI: InChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
(5)Std. InChIKey: UXGNARZDONUMMK-LRMQDCNJSA-N