Tosedostat

1. Introduction of Tosedostat

Tosedostat has the IUPAC name of cyclopentyl (2S)-2-[[(2R)-2-[(1S)-1-hydroxy-2-(hydroxyamino)-2-oxoethyl]-4-methylpentanoyl]amino]-2-phenylacetate. This chemical is used as aminopeptidase inhibitor, which potently inhibits tumor cell proliferation in a variety of tumor cell lines in vitro and in vivo.

2. Properties of Tosedostat

The other characteristics of Tosedostat can be summarized as: (1)ACD/LogP: 3.28; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.278; (4)ACD/LogD (pH 7.4): 3.275; (5)ACD/BCF (pH 5.5): 182.524; (6)ACD/BCF (pH 7.4): 181.198; (7)ACD/KOC (pH 5.5): 1446.271; (8)ACD/KOC (pH 7.4): 1435.765; (9)H bond acceptors: 8; (10)H bond donors: 4; (11)Freely Rotating Bonds: 12; (12)XLogP3-AA: 2.3; (13)Rotatable Bond Count: 10; (14)Tautomer Count: 6; (15)Exact Mass: 406.210387; (16)MonoIsotopic Mass: 406.210387; (17)Heavy Atom Count: 29; (18)Complexity: 555; (19)Polar Surface Area: 124.96 Å²; (20)Index of Refraction: 1.566; (21)Molar Refractivity: 106.52 cm³; (22)Molar Volume: 326.358 cm³; (23)Polarizability: 42.228×10^-24cm³; (24)Surface Tension: 55.653 dyne/cm; (25)Density: 1.245 g/cm³.

3. Structure Descriptors of Tosedostat

You could convert the following datas into the molecular structure:
(1)SMILES:CC(C)C[C@H]([C@@H](C(=O)NO)O)C(=O)N[C@@H](c1ccccc1)C(=O)OC2CCCC2
(2)InChI:InChI=1/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
(3)InChIKey:FWFGIHPGRQZWIW-SQNIBIBYBB
(4)Std. InChI:InChI=1S/C21H30N2O6/c1-13(2)12-16(18(24)20(26)23-28)19(25)22-17(14-8-4-3-5-9-14)21(27)29-15-10-6-7-11-15/h3-5,8-9,13,15-18,24,28H,6-7,10-12H2,1-2H3,(H,22,25)(H,23,26)/t16-,17+,18+/m1/s1
(5)Std. InChIKey:FWFGIHPGRQZWIW-SQNIBIBYSA-N