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[Des-Arg9]-Bradykinin TFA

CAT: 0931-T8809-01Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0931-T8809-01Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
199433-70-0
Target
Bradykinin Receptor
Related Pathways
GPCR/G Protein
Purity
>99.99%
Bioactivity
[Des-Arg9]-Bradykinin is an agonist of Bradykinin (B1) receptor that displays selectivity for B1 over B2 receptors.
Smiles
O=C(N[C@@H](Cc1ccccc1)C(=O)O)[C@@H]5CCCN5C(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]4CCCN4C(=O)[C@@H]3CCCN3C(=O)[C@@H](N)CCCNC(=N)N.FC(F)(F)C(=O)O
Molecular Formula
C46H62F3N11O12
Molecular Weight
1018.05
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[Des-Arg9]-Bradykinin TFA
CAS Number199433-70-0
PubChem CID155977533
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
Molecular FormulaC46H62F3N11O12
Molecular Weight1018.0
Topological Polar Surface Area363
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Heavy Atom Count72
Formal Charge0
Complexity1800
SMILES
C1C[C@H](N(C1)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)N)C(=O)NCC(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CO)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)O.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C44H61N11O10.C2HF3O2/c45-29(15-7-19-48-44(46)47)40(61)55-22-10-18-35(55)42(63)54-21-8-16-33(54)38(59)49-25-36(57)50-30(23-27-11-3-1-4-12-27)37(58)52-32(26-56)41(62)53-20-9-17-34(53)39(60)51-31(43(64)65)24-28-13-5-2-6-14-28;3-2(4,5)1(6)7/h1-6,11-14,29-35,56H,7-10,15-26,45H2,(H,49,59)(H,50,57)(H,51,60)(H,52,58)(H,64,65)(H4,46,47,48);(H,6,7)/t29-,30-,31-,32-,33-,34-,35-;/m0./s1
InChIKey
MPNPJPCNJANRTC-NHJGMUSQSA-N
Chemical Structure
2D Structure
2D structure of [Des-Arg9]-Bradykinin TFA
CAS: 199433-70-0
CID: 155977533
Formula: C46H62F3N11O12
MW: 1018.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1018.0
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count21
Exact Mass1017.45315094
Monoisotopic Mass1017.45315094
Topological Polar Surface Area363 Ų
Heavy Atom Count72
Formal Charge0
Complexity1800
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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