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GR 82334

CAT: 1410-M30679Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1410-M30679Size:1 Each
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Description
Tachykinin NK1 receptor antagonist.
CAS Number
129623-01-4
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1386.57
Molecular Formula
C69H91N15O16
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

GR 82334

tachykinin NK-1 receptor antagonist

CAS Number129623-01-4
PubChem CID16130972
IUPAC Name(3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[(5S)-7-[(2S)-1-[[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-6-oxo-1,7-diazaspiro[4.4]nonan-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]butanoic acid
Molecular FormulaC69H91N15O16
Molecular Weight1386.6
XLogP-2.2
Topological Polar Surface Area479
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count17
Rotatable Bond Count34
Heavy Atom Count100
Formal Charge0
Complexity2980
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@@]45CCN(C5=O)[C@@H](CC(C)C)C(=O)N[C@@H](CC6=CNC7=CC=CC=C76)C(=O)N)NC(=O)[C@@H]8CCC(=O)N8
InChI
InChI=1S/C69H91N15O16/c1-38(2)31-54(65(97)77-48(58(72)90)34-42-37-73-45-16-8-7-15-44(42)45)83-30-26-69(68(83)100)25-12-29-84(69)67(99)51(33-41-19-21-43(85)22-20-41)81-62(94)49(32-40-13-5-4-6-14-40)78-61(93)46(17-9-10-27-70)76-63(95)50(35-55(71)86)79-64(96)53-18-11-28-82(53)66(98)52(36-57(88)89)80-59(91)39(3)74-60(92)47-23-24-56(87)75-47/h4-8,13-16,19-22,37-39,46-54,73,85H,9-12,17-18,23-36,70H2,1-3H3,(H2,71,86)(H2,72,90)(H,74,92)(H,75,87)(H,76,95)(H,77,97)(H,78,93)(H,79,96)(H,80,91)(H,81,94)(H,88,89)/t39-,46-,47-,48-,49-,50-,51-,52-,53-,54-,69-/m0/s1
InChIKey
KWECNVXXONDEKG-JTCMYMKESA-N
Chemical Structure
2D Structure
2D structure of GR 82334
CAS: 129623-01-4
CID: 16130972
Formula: C69H91N15O16
MW: 1386.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1386.6
XLogP3-2.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count17
Rotatable Bond Count34
Exact Mass1385.67682187
Monoisotopic Mass1385.67682187
Topological Polar Surface Area479 Ų
Heavy Atom Count100
Formal Charge0
Complexity2980
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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