GR 94800

CAT: 0931-T22811-02Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T22811-02Size:5 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

141636-65-9

Target

Neurokinin receptor, Others

Related Pathways

Others, Neuroscience, GPCR/G Protein

Bioactivity

Potent and selective tachykinin NK2 receptor antagonist

Smiles

CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)c1ccccc1)C(N)=O

Molecular Formula

C49H61N9O8

Molecular Weight

904.082

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

GR 94800

a selective NK2 heptapeptide antagonist

CAS Number	141636-65-9
PubChem CID	5487475
IUPAC Name	(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
Molecular Formula	C49H61N9O8
Molecular Weight	904.1
XLogP	4.4
Topological Polar Surface Area	245
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Heavy Atom Count	66
Formal Charge	0
Complexity	1720

SMILES

CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C6=CC=CC=C6

InChI

InChI=1S/C49H61N9O8/c1-4-5-21-37(42(50)59)54-47(64)40-23-14-25-57(40)49(66)41-24-15-26-58(41)48(65)39(27-32-16-8-6-9-17-32)56-46(63)38(28-34-29-51-36-22-13-12-20-35(34)36)55-44(61)31(3)52-43(60)30(2)53-45(62)33-18-10-7-11-19-33/h6-13,16-20,22,29-31,37-41,51H,4-5,14-15,21,23-28H2,1-3H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,64)(H,55,61)(H,56,63)/t30-,31-,37-,38+,39-,40-,41+/m0/s1

InChIKey

CWEISCOCKRHHOU-UJYVDGJVSA-N

Chemical Structure

2D Structure

CAS: 141636-65-9

CID: 5487475

Formula: C49H61N9O8

MW: 904.1

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	904.1
XLogP3	4.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	20
Exact Mass	903.46430994
Monoisotopic Mass	903.46430994
Topological Polar Surface Area	245 Å²
Heavy Atom Count	66
Formal Charge	0
Complexity	1720
Isotope Atom Count	0
Defined Atom Stereocenter Count	7
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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