GR 94800
Basic information
- CAS
141636-65-9- Standard 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- InChIKey
CWEISCOCKRHHOU-UJYVDGJVSA-N- Molecular formula
- C49H61N9O8
- Average molar mass
- 904.1 g/mol
- Monoisotopic mass
- 903.46430994
Overview
a selective NK2 heptapeptide antagonist
Names & identifiers
- Preferred name
- GR 94800
- IUPAC
- (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
- English name
- GR 94800
- Molecular formula
- C49H61N9O8
- Molecular weight
- 904.07
Names & synonyms
GR 94800141636-65-9GR-94800DTXSID00161781RefChem:922461DTXCID0084272(2S)-N-((2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl)-1-((2R)-1-((2S)-2-(((2R)-2-(((2S)-2-(((2S)-2-(benzoylamino)propanoyl)amino)propanoyl)amino)-3-(1H-indol-3-yl)propanoyl)amino)-3-phenylpropanoyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamideGR94800N-alpha-Benzoylalanyl-alanyl-tryptophyl-phenylalanyl-prolyl-prolyl-norleucinamideNalpha-Benzoyl-ala-ala-D-trp-phe-D-pro-pro-nle-NH2CHEMBL2370064L-Norleucinamide, N-benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl-
Show more names
(2S)-1-((2R)-1-((3S,6S,12S)-9-((1H-indol-3-yl)methyl)-12-benzyl-3,6-dimethyl-1,4,7,10-tetraoxo-1-phenyl-2,5,8,11-tetraazatridecan-13-oyl)pyrrolidine-2-carbonyl)-N-((S)-1-amino-1-oxohexan-2-yl)pyrrolidine-2-carboxamide
N-alpha-benzoyl-Ala-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2(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-carboxamidePhCO-Ala-Ala-D-Trp-Phe-D-Pro-Pro-Nle-NH2N-Benzoyl-L-alanyl-L-alanyl-D-tryptophyl-L-phenylalanyl-D-prolyl-L-prolyl-L-norleucinamideorb1704506SCHEMBL16353709BDBM50048413AKOS024456735
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 20
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,720
Physicochemical properties
- Boiling point
- 1310.371 · 1310.371±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.283 · 1.283±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- 20 °C · −20°C
- solubility
- 1.3 mg/mL · methanol: 1.3 mg/mL
- form
- powder
- pka
- 13.308 · 13.308±0.46(predicted)
- color
- white
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
Chemistry & industry
Applications
UsesGR 94800 is a potent, selective NK2 antagonist.
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Compound notes
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