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R 396

CAT: 0931-T24697-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T24697-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
129809-09-2
Target
Neurokinin receptor
Related Pathways
GPCR/G Protein, Neuroscience
Bioactivity
R 396 (Acleu-asp-gln-trp-phe-glynh2) is a linear hexapeptide and is also an NK-2 tachykinin receptor antagonist.
Smiles
CC(C)C[C@@H](C(N[C@@H](CC(O)=O)C(N[C@@H](CCC(N)=O)C(N[C@@H](Cc1c[nH]c2c1cccc2)C(N[C@@H](Cc1ccccc1)C(NCC(N)=O)=O)=O)=O)=O)=O)NC(C)=O
Molecular Formula
C39H51N9O10
Molecular Weight
805.88
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

R 396

amino acid sequence given; linear hexapeptide; NK-2 tachykinin receptor antagonist

CAS Number129809-09-2
PubChem CID164286
IUPAC Name(3S)-3-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC39H51N9O10
Molecular Weight805.9
XLogP-0.5
Topological Polar Surface Area314
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Heavy Atom Count58
Formal Charge0
Complexity1490
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)NCC(=O)N)NC(=O)C
InChI
InChI=1S/C39H51N9O10/c1-21(2)15-28(44-22(3)49)37(56)48-31(18-34(52)53)39(58)45-27(13-14-32(40)50)36(55)47-30(17-24-19-42-26-12-8-7-11-25(24)26)38(57)46-29(35(54)43-20-33(41)51)16-23-9-5-4-6-10-23/h4-12,19,21,27-31,42H,13-18,20H2,1-3H3,(H2,40,50)(H2,41,51)(H,43,54)(H,44,49)(H,45,58)(H,46,57)(H,47,55)(H,48,56)(H,52,53)/t27-,28-,29-,30-,31-/m0/s1
InChIKey
VTQMNICJVWMKEV-QKUYTOGTSA-N
Chemical Structure
2D Structure
2D structure of R 396
CAS: 129809-09-2
CID: 164286
Formula: C39H51N9O10
MW: 805.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight805.9
XLogP3-0.5
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count10
Rotatable Bond Count23
Exact Mass805.37588886
Monoisotopic Mass805.37588886
Topological Polar Surface Area314 Ų
Heavy Atom Count58
Formal Charge0
Complexity1490
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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