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[Tyr8] Bradykinin

CAT: 0931-T76385-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T76385-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
32222-00-7
Target
ERK, Bradykinin Receptor
Related Pathways
MAPK, GPCR/G Protein
Bioactivity
[Tyr8] Bradykinin, a B2 kinin receptor agonist, not only stimulates ERK1/2 phosphorylation but also serves as an internal standard [1].
Smiles
N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Molecular Formula
C50H73N15O12
Molecular Weight
1076.21
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-Amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CAS Number32222-00-7
PubChem CID5018571
IUPAC Name2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC50H73N15O12
Molecular Weight1076.2
XLogP-5.1
Topological Polar Surface Area439
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count27
Heavy Atom Count77
Formal Charge0
Complexity2110
SMILES
C1CC(N(C1)C(=O)C2CCCN2C(=O)C(CCCN=C(N)N)N)C(=O)NCC(=O)NC(CC3=CC=CC=C3)C(=O)NC(CO)C(=O)N4CCCC4C(=O)NC(CC5=CC=C(C=C5)O)C(=O)NC(CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C50H73N15O12/c51-32(11-4-20-56-49(52)53)45(73)65-24-8-15-39(65)47(75)64-23-6-13-37(64)43(71)58-27-40(68)59-34(25-29-9-2-1-3-10-29)41(69)62-36(28-66)46(74)63-22-7-14-38(63)44(72)61-35(26-30-16-18-31(67)19-17-30)42(70)60-33(48(76)77)12-5-21-57-50(54)55/h1-3,9-10,16-19,32-39,66-67H,4-8,11-15,20-28,51H2,(H,58,71)(H,59,68)(H,60,70)(H,61,72)(H,62,69)(H,76,77)(H4,52,53,56)(H4,54,55,57)
InChIKey
MWVUEDATXZGOMI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-[[2-[[1-[2-[[2-[[2-[[1-[1-[2-Amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CAS: 32222-00-7
CID: 5018571
Formula: C50H73N15O12
MW: 1076.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1076.2
XLogP3-5.1
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count15
Rotatable Bond Count27
Exact Mass1075.55631282
Monoisotopic Mass1075.55631282
Topological Polar Surface Area439 Ų
Heavy Atom Count77
Formal Charge0
Complexity2110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count8
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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