GR-112000

CAT: 0013-GTR19209990-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19209990-02Size:50 mg

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Description

GR-112000 is a peptide antagonist that selectively targets the neurokinin 2 (NK2) receptor. It is utilized in pharmacological research to study tachykinin signaling pathways in both in vitro binding assays and in vivo models of gastrointestinal and respiratory function.

CAS Number

150351-90-9

Smiles

C ([C@@H] (NC ([C@@H] (NC (=O) C=1NC (=NC1) C2=CC=CC=C2) C) =O) C (N (CCC (C) C) C) =O) C=3C=4C (NC3) =CC=CC4

Molecular Formula

C30H36N6O3

Molecular Weight

528.65

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

GR 112000

structure given in first source

CAS Number	150351-90-9
PubChem CID	5492207
IUPAC Name	N-[(2S)-1-[[(2R)-3-(1H-indol-3-yl)-2-[methyl(3-methylbutyl)amino]propanoyl]amino]-1-oxopropan-2-yl]-2-phenyl-1H-imidazole-5-carboxamide
Molecular Formula	C30H36N6O3
Molecular Weight	528.6
XLogP	4.7
Topological Polar Surface Area	123
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Heavy Atom Count	39
Formal Charge	0
Complexity	832

SMILES

C[C@@H](C(=O)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)N(C)CCC(C)C)NC(=O)C3=CN=C(N3)C4=CC=CC=C4

InChI

InChI=1S/C30H36N6O3/c1-19(2)14-15-36(4)26(16-22-17-31-24-13-9-8-12-23(22)24)30(39)35-28(37)20(3)33-29(38)25-18-32-27(34-25)21-10-6-5-7-11-21/h5-13,17-20,26,31H,14-16H2,1-4H3,(H,32,34)(H,33,38)(H,35,37,39)/t20-,26+/m0/s1

InChIKey

PGQAWGUJYNECHG-RXFWQSSRSA-N

Chemical Structure

2D Structure

CAS: 150351-90-9

CID: 5492207

Formula: C30H36N6O3

MW: 528.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	528.6
XLogP3	4.7
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	11
Exact Mass	528.28488903
Monoisotopic Mass	528.28488903
Topological Polar Surface Area	123 Å²
Heavy Atom Count	39
Formal Charge	0
Complexity	832
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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