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198958-88-2

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Basic Information
CAS No.: 198958-88-2
Name: 3(S)-[1-[3-(4-Piperidinyl)propionyl]piperidin-3(R)-ylcarboxamido]-3-(3-pyridyl)propionic acid
Article Data: 2
Molecular Structure:
Molecular Structure of 198958-88-2 (3(S)-[1-[3-(4-Piperidinyl)propionyl]piperidin-3(R)-ylcarboxamido]-3-(3-pyridyl)propionic acid)
Formula: C22H32N4O4
Molecular Weight: 416.5139
Synonyms: Elarofiban [INN];(S)-beta-((R)-1-(3-(4-Piperidyl)propionyl)nipecotamido)-3-pyridinepropionic acid;Elarofiban;(3S)-3-[[(3R)-1-[3-(4-piperidyl)propanoyl]piperidine-3-carbonyl]amino]-3-pyridin-3-yl-propanoic acid;
Density: 1.203g/cm3
Boiling Point: 719.5 °C at 760 mmHg
Flash Point: 388.9 °C
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Specification

The RWJ-53308, with CAS registry number 198958-88-2, has the systematic name of (3S)-3-[({(3R)-1-[3-(piperidin-4-yl)propanoyl]piperidin-3-yl}carbonyl)amino]-3-(pyridin-3-yl)propanoic acid. Its classification code is Platelet Fibrinogen Receptor (GPIIb/IIIa) Antagonist. And the chemical formula of this chemical is C22H32N4O4.

Physical properties of RWJ-53308: (1)ACD/LogP: -0.21; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 8; (4)#H bond donors: 3; (5)#Freely Rotating Bonds: 8; (6)Polar Surface Area: 83.05 Å2; (7)Index of Refraction: 1.554; (8)Molar Refractivity: 111.09 cm3; (9)Molar Volume: 346.1 cm3; (10)Polarizability: 44.04×10-24cm3; (11)Surface Tension: 52.2 dyne/cm; (12)Density: 1.203 g/cm3; (13)Flash Point: 388.9 °C; (14)Enthalpy of Vaporization: 110.35 kJ/mol; (15)Boiling Point: 719.5 °C at 760 mmHg; (16)Vapour Pressure: 1E-21 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(O)C[C@@H](c1cccnc1)NC(=O)[C@H]3CN(C(=O)CCC2CCNCC2)CCC3
(2)InChI: InChI=1/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
(3)InChIKey: ABNXKGFLZFSILK-MOPGFXCFBA
(4)Std. InChI: InChI=1S/C22H32N4O4/c27-20(6-5-16-7-10-23-11-8-16)26-12-2-4-18(15-26)22(30)25-19(13-21(28)29)17-3-1-9-24-14-17/h1,3,9,14,16,18-19,23H,2,4-8,10-13,15H2,(H,25,30)(H,28,29)/t18-,19+/m1/s1
(5)Std. InChIKey: ABNXKGFLZFSILK-MOPGFXCFSA-N