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PD 154075

CAT: 0013-GTR19209564-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19209564-02Size:50 mg
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Description
PD 154075 is a selective, non-peptide antagonist of the tachykinin NK1 receptor. It is widely used in neuroscience and pharmacology research to investigate the role of substance P signaling in vitro and in models of pain, inflammation, and emesis.
CAS Number
158991-23-2
Smiles
C ([C@] (C (N[C@@H] (C) C1=CC=CC=C1) =O) (NC (OCC2=CC=3C (O2) =CC=CC3) =O) C) C=4C=5C (NC4) =CC=CC5
Molecular Formula
C30H29N3O4
Molecular Weight
495.57
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Carbamic acid, N-((1R)-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)-, 2-benzofuranylmethyl ester
CAS Number158991-23-2
PubChem CID9805809
IUPAC Name1-benzofuran-2-ylmethyl N-[(2R)-3-(1H-indol-3-yl)-2-methyl-1-oxo-1-[[(1S)-1-phenylethyl]amino]propan-2-yl]carbamate
Molecular FormulaC30H29N3O4
Molecular Weight495.6
XLogP5.4
Topological Polar Surface Area96.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Heavy Atom Count37
Formal Charge0
Complexity787
SMILES
C[C@@H](C1=CC=CC=C1)NC(=O)[C@@](C)(CC2=CNC3=CC=CC=C32)NC(=O)OCC4=CC5=CC=CC=C5O4
InChI
InChI=1S/C30H29N3O4/c1-20(21-10-4-3-5-11-21)32-28(34)30(2,17-23-18-31-26-14-8-7-13-25(23)26)33-29(35)36-19-24-16-22-12-6-9-15-27(22)37-24/h3-16,18,20,31H,17,19H2,1-2H3,(H,32,34)(H,33,35)/t20-,30+/m0/s1
InChIKey
IVIQHHCTWSXXCT-WENCNXQZSA-N
Chemical Structure
2D Structure
2D structure of Carbamic acid, N-((1R)-1-(1H-indol-3-ylmethyl)-1-methyl-2-oxo-2-(((1S)-1-phenylethyl)amino)ethyl)-, 2-benzofuranylmethyl ester
CAS: 158991-23-2
CID: 9805809
Formula: C30H29N3O4
MW: 495.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight495.6
XLogP35.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count9
Exact Mass495.21580641
Monoisotopic Mass495.21580641
Topological Polar Surface Area96.4 Ų
Heavy Atom Count37
Formal Charge0
Complexity787
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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