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Mdl 28564

CAT: 0013-GTR19194146-02Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19194146-02Size:100 mg
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Description
Mdl 28564 is a synthetic analog of the neuropeptide Neurokinin A. It serves as a research tool for studying tachykinin receptor signaling in both cellular and animal models, particularly within the fields of neuroscience, inflammation, and smooth muscle physiology.
CAS Number
127370-75-6
Smiles
CC (C) C[C@@H] (CN[C@@H] (CC (C) C) C (N) =O) NC (=O) CNC (=O) [C@@H] (NC (=O) [C@H] (Cc1ccccc1) NC (=O) [C@H] (CO) NC (=O) [C@@H] (N) CC (O) =O) C (C) C
Molecular Formula
C35H58N8O9
Molecular Weight
734.896
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Mdl 28564
CAS Number127370-75-6
PubChem CID3081745
IUPAC Name3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC35H58N8O9
Molecular Weight734.9
XLogP-2
Topological Polar Surface Area284
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Heavy Atom Count52
Formal Charge0
Complexity1190
SMILES
CC(C)C[C@@H](CN[C@@H](CC(C)C)C(=O)N)NC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)C(CC(=O)O)N
InChI
InChI=1S/C35H58N8O9/c1-19(2)12-23(16-38-25(31(37)48)13-20(3)4)40-28(45)17-39-35(52)30(21(5)6)43-33(50)26(14-22-10-8-7-9-11-22)41-34(51)27(18-44)42-32(49)24(36)15-29(46)47/h7-11,19-21,23-27,30,38,44H,12-18,36H2,1-6H3,(H2,37,48)(H,39,52)(H,40,45)(H,41,51)(H,42,49)(H,43,50)(H,46,47)/t23-,24?,25-,26-,27-,30-/m0/s1
InChIKey
PWZNYVOVYOCFLQ-OMEOHEAQSA-N
Chemical Structure
2D Structure
2D structure of Mdl 28564
CAS: 127370-75-6
CID: 3081745
Formula: C35H58N8O9
MW: 734.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight734.9
XLogP3-2
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count11
Rotatable Bond Count24
Exact Mass734.43267546
Monoisotopic Mass734.43267546
Topological Polar Surface Area284 Ų
Heavy Atom Count52
Formal Charge0
Complexity1190
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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