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(D-Pro2, D-Trp7·9) -Substance P

CAT: 1410-M40451Size: 1 EachDry Ice: NoHazardous: No
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Description
[D-Pro2, D-Trp7,9] Substance P, a Substance P analogue, is a weak agonist and a potent, specific, competitive Substance P antagonist.
CAS Number
80434-86-2
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1515.86
Molecular Formula
C74H106N20O13S
Notes
Research use only, not for human use.
Receptor
Other Targets

Chemical Information

substance P, prolyl(2)-tryptophan(7,9)-

substance P antagonist

CAS Number80434-86-2
PubChem CID25078101
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2R)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-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 FormulaC74H106N20O13S
Molecular Weight1515.8
XLogP-0.1
Topological Polar Surface Area576
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count44
Heavy Atom Count108
Formal Charge0
Complexity3090
SMILES
CC(C)CC(C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)C(CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]6CCCN6C(=O)[C@H](CCCCN)NC(=O)[C@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C74H106N20O13S/c1-42(2)36-55(66(100)85-51(63(79)97)30-35-108-3)89-68(102)58(39-45-41-84-50-22-10-8-19-47(45)50)92-67(101)56(37-43-16-5-4-6-17-43)90-69(103)57(38-44-40-83-49-21-9-7-18-46(44)49)91-65(99)52(26-28-61(77)95)86-64(98)53(27-29-62(78)96)87-70(104)60-25-15-34-94(60)73(107)54(23-11-12-31-75)88-71(105)59-24-14-33-93(59)72(106)48(76)20-13-32-82-74(80)81/h4-10,16-19,21-22,40-42,48,51-60,83-84H,11-15,20,23-39,75-76H2,1-3H3,(H2,77,95)(H2,78,96)(H2,79,97)(H,85,100)(H,86,98)(H,87,104)(H,88,105)(H,89,102)(H,90,103)(H,91,99)(H,92,101)(H4,80,81,82)/t48-,51-,52?,53-,54-,55?,56-,57+,58+,59+,60-/m0/s1
InChIKey
ARZXOJGZBACSSO-OLMCGDJQSA-N
Chemical Structure
2D Structure
2D structure of substance P, prolyl(2)-tryptophan(7,9)-
CAS: 80434-86-2
CID: 25078101
Formula: C74H106N20O13S
MW: 1515.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1515.8
XLogP3-0.1
Hydrogen Bond Donor Count17
Hydrogen Bond Acceptor Count17
Rotatable Bond Count44
Exact Mass1514.79689469
Monoisotopic Mass1514.79689469
Topological Polar Surface Area576 Ų
Heavy Atom Count108
Formal Charge0
Complexity3090
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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MBS405612-01[D-Pro2,D-Trp7,9]-Substance P
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abx266486-01[D-Pro2, D-Trp7,9]-Substance P Peptide
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