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188559-10-6

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Basic Information
CAS No.: 188559-10-6
Name: (4R)-3-[(2S,3S)-2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone
Article Data: 2
Molecular Structure:
Molecular Structure of 188559-10-6 ((4R)-3-[(2S,3S)-2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone)
Formula: C36H36N2O4
Molecular Weight: 560.693
Synonyms: 2-Oxazolidinone,3-[(2S,3S)-2-acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-,(4R)- (9CI);2-Oxazolidinone,3-[2-acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-,[4R-[3(2S*,3S*),4R*]]-;
Density: 1.209 g/cm3
Boiling Point: 752.933 °C at 760 mmHg
Flash Point: 409.159 °C
PSA: 66.92000
LogP: 7.25020
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  • (4R)-3-[(2S,3S)-2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone

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    188559-10-6

    (4R)-3-[(2S,3S)-2-Acetyl-3-[3-[bis(phenylmethyl)amino]phenyl]-1-oxopentyl]-4-phenyl-2-oxazolidinone

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Specification

The CAS registry number of 1,3-Butanedione,2-[(1S)-1-[3-[bis(phenylmethyl)amino]phenyl]propyl]-1-[(4R)-2-oxo-4-phenyl-3-oxazolidinyl]-,(2S)- is 188559-10-6. The systematic name is (4R)-3-{(2S,3S)-2-acetyl-3-[3-(dibenzylamino)phenyl]pentanoyl}-4-phenyl-1,3-oxazolidin-2-one. In addition, the molecular formula is C36H36N2O4 and the molecular weight is 560.27. It should be stored in a cool and dry place.

Physical properties about 1,3-Butanedione,2-[(1S)-1-[3-[bis(phenylmethyl)amino]phenyl]propyl]-1-[(4R)-2-oxo-4-phenyl-3-oxazolidinyl]-,(2S)- are: (1)ACD/LogP: 5.74; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 7; (4)ACD/LogD (pH 7.4): 7; (5)ACD/BCF (pH 5.5): 55588; (6)ACD/BCF (pH 7.4): 56558; (7)ACD/KOC (pH 5.5): 86270; (8)ACD/KOC (pH 7.4): 87775; (9)#H bond acceptors: 6; (10)#Freely Rotating Bonds: 11; (11)Polar Surface Area: 66.92 Å2; (12)Index of Refraction: 1.624; (13)Molar Refractivity: 163.718 cm3; (14)Molar Volume: 463.628 cm3; (15)Polarizability: 64.903 ×10-24cm3; (16)Surface Tension: 54.051 dyne/cm; (17)Density: 1.209 g/cm3; (18)Flash Point: 409.159 °C; (19)Enthalpy of Vaporization: 109.721 kJ/mol; (20)Boiling Point: 752.933 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(C)[C@@H](C(=O)N2C(=O)OC[C@H]2c1ccccc1)[C@@H](c5cccc(N(Cc3ccccc3)Cc4ccccc4)c5)CC
(2)Std. InChI: InChI=1S/C36H36N2O4/c1-3-32(34(26(2)39)35(40)38-33(25-42-36(38)41)29-18-11-6-12-19-29)30-20-13-21-31(22-30)37(23-27-14-7-4-8-15-27)24-28-16-9-5-10-17-28/h4-22,32-34H,3,23-25H2,1-2H3/t32-,33+,34-/m1/s1
(3)Std. InChIKey: OFFBHRASEZKSAB-OUYGKKDFSA-N