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Locustatachykinin I acetate

CAT: 0127-BUP03941-04Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03941-04Size:50 mg
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CAS Number
126985-97-5
Purity
=98%
Smiles
CC(C)[C@@H](C(N[C@@H](CCCNC(N)=N)C(N)=O)=O)NC(CNC([C@H](Cc(cc1)ccc1O)NC([C@H](Cc1ccccc1)NC(CNC([C@H](CO)NC([C@H](CCC1)N1C(CN)=O)=O)=O)=O)=O)=O)=O

Chemical Information

locustatachykinin I protein, Locusta migratoria

amino acid sequence given in first source; from extracts of brain complexes of the migratory locust, Locusta migratoria; exhibits sequence homologies with the vertebrate tachykinins

CAS Number126985-97-5
PubChem CID195503
IUPAC Name(2S)-1-(2-aminoacetyl)-N-[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
Molecular FormulaC43H63N13O11
Molecular Weight938.0
XLogP-2.8
Topological Polar Surface Area398
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count26
Heavy Atom Count67
Formal Charge0
Complexity1730
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C(=O)CN
InChI
InChI=1S/C43H63N13O11/c1-24(2)36(42(67)52-28(37(45)62)10-6-16-48-43(46)47)55-34(60)22-49-38(63)29(19-26-12-14-27(58)15-13-26)53-40(65)30(18-25-8-4-3-5-9-25)51-33(59)21-50-39(64)31(23-57)54-41(66)32-11-7-17-56(32)35(61)20-44/h3-5,8-9,12-15,24,28-32,36,57-58H,6-7,10-11,16-23,44H2,1-2H3,(H2,45,62)(H,49,63)(H,50,64)(H,51,59)(H,52,67)(H,53,65)(H,54,66)(H,55,60)(H4,46,47,48)/t28-,29-,30-,31-,32-,36-/m0/s1
InChIKey
QVHUTTNZGVKOKQ-LINCNNNZSA-N
Chemical Structure
2D Structure
2D structure of locustatachykinin I protein, Locusta migratoria
CAS: 126985-97-5
CID: 195503
Formula: C43H63N13O11
MW: 938.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight938.0
XLogP3-2.8
Hydrogen Bond Donor Count13
Hydrogen Bond Acceptor Count13
Rotatable Bond Count26
Exact Mass937.47699988
Monoisotopic Mass937.47699988
Topological Polar Surface Area398 Ų
Heavy Atom Count67
Formal Charge0
Complexity1730
Isotope Atom Count0
Defined Atom Stereocenter Count6
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
T22928L-01Locustatachykinin I acetate
HY-P3633Locustatachykinin II
CRB1000503-01Locustatachykinin I
TP3324-01Locustatachykinin I TFA
HY-P1183ALocustatachykinin I (TFA)
CRB1000503-01Locustatachykinin I - (Peptide)
MBS1118704-01Recombinant Locusta migratoria Locustatachykinin-1
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