GR 100679

CAT: 0013-GTR19199187-02Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19199187-02Size:50 mg

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Description

GR 100679 is a selective NK2 receptor antagonist used in pharmacological research. It is a valuable tool for studying tachykinin signaling in both in vitro and in vivo models, particularly within the fields of neuropharmacology and gastrointestinal physiology.

CAS Number

150351-87-4

Smiles

C ([C@H] (C (N[C@@H] (CC1=CC=CC=C1) C (N (C) C) =O) =O) NC ([C@@H] (NC (CNC (=O) C2CCCCC2) =O) C) =O) C=3C=4C (NC3) =CC=CC4

Molecular Formula

C34H44N6O5

Molecular Weight

616.75

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

GR 100679

a NK2 receptor antagonist

CAS Number	150351-87-4
PubChem CID	5311129
IUPAC Name	N-[2-[[(2S)-1-[[(2R)-1-[[(2S)-1-(dimethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]cyclohexanecarboxamide
Molecular Formula	C34H44N6O5
Molecular Weight	616.7
XLogP	3.4
Topological Polar Surface Area	153
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Heavy Atom Count	45
Formal Charge	0
Complexity	1020

SMILES

C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N(C)C)NC(=O)CNC(=O)C4CCCCC4

InChI

InChI=1S/C34H44N6O5/c1-22(37-30(41)21-36-32(43)24-14-8-5-9-15-24)31(42)38-28(19-25-20-35-27-17-11-10-16-26(25)27)33(44)39-29(34(45)40(2)3)18-23-12-6-4-7-13-23/h4,6-7,10-13,16-17,20,22,24,28-29,35H,5,8-9,14-15,18-19,21H2,1-3H3,(H,36,43)(H,37,41)(H,38,42)(H,39,44)/t22-,28+,29-/m0/s1

InChIKey

IBHXDZADSPABSD-GJDOKZOISA-N

Chemical Structure

2D Structure

CAS: 150351-87-4

CID: 5311129

Formula: C34H44N6O5

MW: 616.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	616.7
XLogP3	3.4
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	13
Exact Mass	616.33731853
Monoisotopic Mass	616.33731853
Topological Polar Surface Area	153 Å²
Heavy Atom Count	45
Formal Charge	0
Complexity	1020
Isotope Atom Count	0
Defined Atom Stereocenter Count	3
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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