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Allatostatin IV

CAT: 1601-CCP1885-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:1601-CCP1885-01Size:1 mg
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Description
Peptide to Allatostatin IV
CAS Number
123338-13-6
Structure Composition
Asp-Arg-Leu-Tyr-Ser-Phe-Gly-Leu-NH2
Purity
> 95%
Form
Lyophilized powder
Molecular Formula
C45H68N12O12
Molecular Weight
969.1
Storage Conditions
Shipped at 4°C. Store at -20°C for one year.
Light Source
Synthetic

Chemical Information

Allatostatin IV
CAS Number123338-13-6
PubChem CID11853851
IUPAC Name(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
Molecular FormulaC45H68N12O12
Molecular Weight969.1
XLogP-3.5
Topological Polar Surface Area415
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Heavy Atom Count69
Formal Charge0
Complexity1750
SMILES
CC(C)C[C@@H](C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C45H68N12O12/c1-24(2)17-31(38(47)63)52-36(60)22-51-40(65)33(19-26-9-6-5-7-10-26)55-44(69)35(23-58)57-43(68)34(20-27-12-14-28(59)15-13-27)56-42(67)32(18-25(3)4)54-41(66)30(11-8-16-50-45(48)49)53-39(64)29(46)21-37(61)62/h5-7,9-10,12-15,24-25,29-35,58-59H,8,11,16-23,46H2,1-4H3,(H2,47,63)(H,51,65)(H,52,60)(H,53,64)(H,54,66)(H,55,69)(H,56,67)(H,57,68)(H,61,62)(H4,48,49,50)/t29-,30-,31-,32-,33-,34-,35-/m0/s1
InChIKey
BYSKWCFHMJZUBY-POFDKVPJSA-N
Chemical Structure
2D Structure
2D structure of Allatostatin IV
CAS: 123338-13-6
CID: 11853851
Formula: C45H68N12O12
MW: 969.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight969.1
XLogP3-3.5
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count14
Rotatable Bond Count30
Exact Mass968.50796565
Monoisotopic Mass968.50796565
Topological Polar Surface Area415 Ų
Heavy Atom Count69
Formal Charge0
Complexity1750
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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A1358-01Allatostatin II
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GTR18901076-01Allatostatin B2
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