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Bradykinin triacetate

CAT: 0024-sc-391278Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-391278Size:10 mg
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CAS Number
5979-11-3

Chemical Information

Bradykinin Triacetate

See also: Bradykinin (has active moiety).

CAS Number5979-11-3
PubChem CID12358884
IUPAC Nameacetic acid;(2S)-2-[[(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-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Molecular FormulaC56H85N15O17
Molecular Weight1240.4
Topological Polar Surface Area531
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Heavy Atom Count88
Formal Charge0
Complexity2110
SMILES
CC(=O)O.CC(=O)O.CC(=O)O.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)N[C@@H](CCCN=C(N)N)C(=O)O
InChI
InChI=1S/C50H73N15O11.3C2H4O2/c51-32(16-7-21-56-49(52)53)45(72)65-25-11-20-39(65)47(74)64-24-9-18-37(64)43(70)58-28-40(67)59-34(26-30-12-3-1-4-13-30)41(68)62-36(29-66)46(73)63-23-10-19-38(63)44(71)61-35(27-31-14-5-2-6-15-31)42(69)60-33(48(75)76)17-8-22-57-50(54)55;3*1-2(3)4/h1-6,12-15,32-39,66H,7-11,16-29,51H2,(H,58,70)(H,59,67)(H,60,69)(H,61,71)(H,62,68)(H,75,76)(H4,52,53,56)(H4,54,55,57);3*1H3,(H,3,4)/t32-,33-,34-,35-,36-,37-,38-,39-;;;/m0.../s1
InChIKey
GGIQAOBCVDFMSP-XFUQBTSGSA-N
Chemical Structure
2D Structure
2D structure of Bradykinin Triacetate
CAS: 5979-11-3
CID: 12358884
Formula: C56H85N15O17
MW: 1240.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1240.4
Hydrogen Bond Donor Count15
Hydrogen Bond Acceptor Count20
Rotatable Bond Count27
Exact Mass1239.62478630
Monoisotopic Mass1239.62478630
Topological Polar Surface Area531 Ų
Heavy Atom Count88
Formal Charge0
Complexity2110
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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