Name: TANDUTINIB
SKU: 228266-40-8

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Basic Information

Molecular Structure:
CAS No.:	228266-40-8
Name:	TANDUTINIB
Article Data:	2

Formula:	C₂₇H₄₃N₃O₄
Molecular Weight:	473.656
Synonyms:	L-Valinamide,N,b,b-trimethyl-L-phenylalanyl-N-[(1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl]-N,3-dimethyl-(9CI);HTI 286;SPA 110;Taltobulin;
Density:	1.063 g/cm³
Melting Point:	135-137 °C
Boiling Point:	662.4 °C at 760 mmHg
Flash Point:	354.4 °C
PSA:	98.74000
LogP:	4.37880

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Specification

The CAS register number of Taltobulin is 228266-40-8. It also can be called as L-Valinamide, N,beta,beta-trimethyl-L-phenylalanyl-N-((1S,2E)-3-carboxy-1-(1-methylethyl)-2-butenyl)-N,3-dimethyl- and the IUPAC name about this chemical is (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid. The molecular formula about this chemical is C₂₇H₄₃N₃O₄ and molecular weight is 473.65. Classification code about this chemical is Treatment of solid tumors.

Physical properties about Taltobulin are: (1)ACD/LogP: 4.80; (2)#H bond acceptors: 7; (3)#H bond donors: 3; (4)#Freely Rotating Bonds: 11; (5)Polar Surface Area: 70.16Å²; (6)Index of Refraction: 1.52; (7)Molar Refractivity: 135.63 cm³; (8)Molar Volume: 445.4 cm³; (9)Polarizability: 53.76x10^-24cm³; (10)Surface Tension: 39 dyne/cm; (11)Flash Point: 354.4 °C; (12)Enthalpy of Vaporization: 102.38 kJ/mol; (13)Boiling Point: 662.4 °C at 760 mmHg; (14)Vapour Pressure: 1.9E-18 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)\C(=C\[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](NC)C(c1ccccc1)(C)C)C(C)(C)C)C)C(C)C)C
(2)InChI: InChI=1/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
(3)InChIKey: CNTMOLDWXSVYKD-PSRNMDMQBX
(4)Std. InChI: InChI=1S/C27H43N3O4/c1-17(2)20(16-18(3)25(33)34)30(10)24(32)22(26(4,5)6)29-23(31)21(28-9)27(7,8)19-14-12-11-13-15-19/h11-17,20-22,28H,1-10H3,(H,29,31)(H,33,34)/b18-16+/t20-,21-,22-/m1/s1
(5)Std. InChIKey: CNTMOLDWXSVYKD-PSRNMDMQSA-N