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[D-Trp7,9,10]-Substance P

CAT: 0931-TP1932Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TP1932Size:1 mg
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CAS Number
89430-38-6
Target
AChR
Related Pathways
Neuroscience
Bioactivity
Substance P analog that inhibits activation of Gq/11 by M1 muscarinic ACh receptors. Does not inhibit Gi/o activation by M2 ACh receptors.
Smiles
C([C@H](C(N[C@H](CC=1C=2C(NC1)=CC=CC2)C(N[C@@H](CCSC)C(N)=O)=O)=O)NC([C@@H](NC([C@@H](CC=3C=4C(NC3)=CC=CC4)NC([C@@H](NC([C@@H](NC(=O)[C@H]5N(C([C@@H](NC(=O)[C@H]6N(C([C@H](CCCNC(=N)N)N)=O)CCC6)CCCCN)=O)CCC5)CCC(N)=O)=O)CCC(N)=O)=O)=O)CC7=CC=CC=C7)=O)C=8C=9C(NC8)=CC=CC9
Molecular Formula
C79H105N21O13S
Molecular Weight
1588.89
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[D-Trp7,9,10]-Substance P
CAS Number89430-38-6
PubChem CID16143852
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Molecular FormulaC79H105N21O13S
Molecular Weight1588.9
XLogP0.7
Topological Polar Surface Area589
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count17
Rotatable Bond Count45
Heavy Atom Count114
Formal Charge0
Complexity3300
SMILES
CSCC[C@@H](C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]8CCCN8C(=O)[C@H](CCCCN)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CCCNC(=N)N)N
InChI
InChI=1S/C79H105N21O13S/c1-114-37-32-56(68(84)103)91-72(107)61(39-46-42-88-53-22-8-5-18-49(46)53)98-74(109)63(41-48-44-90-55-24-10-7-20-51(48)55)97-71(106)60(38-45-16-3-2-4-17-45)95-73(108)62(40-47-43-89-54-23-9-6-19-50(47)54)96-70(105)57(28-30-66(82)101)92-69(104)58(29-31-67(83)102)93-75(110)65-27-15-36-100(65)78(113)59(25-11-12-33-80)94-76(111)64-26-14-35-99(64)77(112)52(81)21-13-34-87-79(85)86/h2-10,16-20,22-24,42-44,52,56-65,88-90H,11-15,21,25-41,80-81H2,1H3,(H2,82,101)(H2,83,102)(H2,84,103)(H,91,107)(H,92,104)(H,93,110)(H,94,111)(H,95,108)(H,96,105)(H,97,106)(H,98,109)(H4,85,86,87)/t52-,56-,57-,58-,59-,60-,61+,62+,63+,64-,65-/m0/s1
InChIKey
ZDXXOQXJCDHSRG-GGDSLUOHSA-N
Chemical Structure
2D Structure
2D structure of [D-Trp7,9,10]-Substance P
CAS: 89430-38-6
CID: 16143852
Formula: C79H105N21O13S
MW: 1588.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1588.9
XLogP30.7
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count17
Rotatable Bond Count45
Exact Mass1587.79214366
Monoisotopic Mass1587.79214366
Topological Polar Surface Area589 Ų
Heavy Atom Count114
Formal Charge0
Complexity3300
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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Alternative Products

CatalogName
PDA43038-01[D-Trp7,9,10]-Substance P
HY-P1375A[D-Trp7,9,10]-Substance P (TFA)
MBS5789476[D-Trp7,9,10]-Substance P acetate
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GTR18899349-01Substance P [D-Glu5, D-Trp7, 9, 10] peptide
GTR18899367-01Substance P [D-Pro4, D-Trp7, 9, 10] peptide
HY-P3808[D-Pro2, D-Trp7,9] Substance P
H-1920.0005(D-Pro2,D-Trp7·9)-Substance P
MBS8217518-01[D-Pro2, D-Trp7, 9]-Substance P

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