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169545-27-1

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Basic Information
CAS No.: 169545-27-1
Name: IRL-2500
Article Data: 3
Molecular Structure:
Molecular Structure of 169545-27-1 (IRL-2500)
Formula: C36H35N3O4
Molecular Weight: 573.692
Synonyms: IRL 2500;L-Tryptophan,N-[3-[1,1'-biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl]-;
Density: 1.246g/cm3
Melting Point: 83-88oC
Boiling Point: 893.7 °C at 760 mmHg
Flash Point: 494.3 °C
Appearance: White crystalline solid
PSA: 102.50000
LogP: 6.33800
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    169545-27-1

    L-Tryptophan,3-[1,1'-biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl-

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    Hangyu Biotech is a leading manufacturer and supplier of chemicals in China. We develop produce and distribute high quality pharmaceuticals, intermediates, special chemicals and O

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    IRL-2500

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  • ((R)-3-([1,1'-biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanoyl)-L-tryptophan

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    ((R)-3-([1,1'-biphenyl]-4-yl)-2-(N,3,5-trimethylbenzamido)propanoyl)-L-tryptophan

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    IRL-2500

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    factory?direct?saleAppearance:White powder Storage:Sealed and preserved Package:200/Kilograms Application:healing drugs Transportation:By sea Port:Shanghai/tianjin

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Specification

The L-Tryptophan,3-[1,1'-biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl-, with CAS registry number 169545-27-1, belongs to the following product category: Endothelin receptor. It has the systematic name of (2S)-2-{[(2R)-3-biphenyl-4-yl-2-{[(3,5-dimethylphenyl)carbonyl](methyl)amino}propanoyl]amino}-3-(1H-indol-3-yl)propanoic acid. This chemical should be stored at room temperature. And the chemical formula of this chemical is C36H35N3O4.

Physical properties of L-Tryptophan,3-[1,1'-biphenyl]-4-yl-N-(3,5-dimethylbenzoyl)-N-methyl-D-alanyl-: (1)ACD/LogP: 6.25; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 4.04; (4)ACD/LogD (pH 7.4): 2.65; (5)ACD/BCF (pH 5.5): 205.91; (6)ACD/BCF (pH 7.4): 8.41; (7)ACD/KOC (pH 5.5): 372.32; (8)ACD/KOC (pH 7.4): 15.21; (9)#H bond acceptors: 7; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 10; (12)Polar Surface Area: 71.85 Å2; (13)Index of Refraction: 1.652; (14)Molar Refractivity: 168.39 cm3; (15)Molar Volume: 460.2 cm3; (16)Polarizability: 66.75×10-24cm3; (17)Surface Tension: 56.6 dyne/cm; (18)Density: 1.246 g/cm3; (19)Flash Point: 494.3 °C; (20)Enthalpy of Vaporization: 136.1 kJ/mol; (21)Boiling Point: 893.7 °C at 760 mmHg; (22)Vapour Pressure: 2.56E-34 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1cc(cc(c1)C)C)N(C)[C@@H](C(=O)N[C@H](C(=O)O)Cc3c2ccccc2nc3)Cc5ccc(c4ccccc4)cc5
(2)InChI: InChI=1/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
(3)InChIKey: UZDORQWMYRRLQV-JHOUSYSJBY
(4)Std. InChI: InChI=1S/C36H35N3O4/c1-23-17-24(2)19-28(18-23)35(41)39(3)33(20-25-13-15-27(16-14-25)26-9-5-4-6-10-26)34(40)38-32(36(42)43)21-29-22-37-31-12-8-7-11-30(29)31/h4-19,22,32-33,37H,20-21H2,1-3H3,(H,38,40)(H,42,43)/t32-,33+/m0/s1
(5)Std. InChIKey: UZDORQWMYRRLQV-JHOUSYSJSA-N