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Thioether-cyclized helix B peptide, CHBP

CAT: 0931-T80546-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T80546-01Size:5 mg
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CAS Number
1453840-35-1
Target
MTOR
Related Pathways
PI3K/Akt/mTOR signaling
Bioactivity
Thioether-cyclized helix B peptide (CHBP) enhances metabolic stability and exerts renoprotective effects by promoting autophagy through the inhibition of mTOR C1 and activation of mTOR C2 [1].
Smiles
C(CC(N)=O)[C@@H]1NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC1=O
Molecular Formula
C56H93N19O22S
Molecular Weight
1416.52
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Thioether-cyclized helix B peptide, CHBP
CAS Number1453840-35-1
PubChem CID169450747
IUPAC Name3-[(5S,8S,11S,14S,17S,20S,23S,26S,29S,32S,35S,38R)-29-(2-amino-2-oxoethyl)-5,11-bis(3-amino-3-oxopropyl)-38-carbamoyl-17-(2-carboxyethyl)-20-[3-(diaminomethylideneamino)propyl]-32,35-bis(hydroxymethyl)-23-methyl-14,26-bis(2-methylpropyl)-3,6,9,12,15,18,21,24,27,30,33,36-dodecaoxo-1-thia-4,7,10,13,16,19,22,25,28,31,34,37-dodecazacyclononatriacont-8-yl]propanoic acid
Molecular FormulaC56H93N19O22S
Molecular Weight1416.5
XLogP-8.2
Topological Polar Surface Area726
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Heavy Atom Count98
Formal Charge0
Complexity2920
SMILES
C[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN=C(N)N)CCC(=O)O)CC(C)C)CCC(=O)N)CCC(=O)O)CCC(=O)N)C(=O)N)CO)CO)CC(=O)N)CC(C)C
InChI
InChI=1S/C56H93N19O22S/c1-24(2)17-32-52(94)72-34(19-40(59)80)53(95)73-35(20-76)54(96)74-36(21-77)55(97)75-37(44(60)86)22-98-23-41(81)65-28(8-12-38(57)78)47(89)68-30(10-14-42(82)83)49(91)67-29(9-13-39(58)79)50(92)71-33(18-25(3)4)51(93)69-31(11-15-43(84)85)48(90)66-27(7-6-16-63-56(61)62)46(88)64-26(5)45(87)70-32/h24-37,76-77H,6-23H2,1-5H3,(H2,57,78)(H2,58,79)(H2,59,80)(H2,60,86)(H,64,88)(H,65,81)(H,66,90)(H,67,91)(H,68,89)(H,69,93)(H,70,87)(H,71,92)(H,72,94)(H,73,95)(H,74,96)(H,75,97)(H,82,83)(H,84,85)(H4,61,62,63)/t26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-/m0/s1
InChIKey
KSNPRNVCPCWSPM-HIGYSMTCSA-N
Chemical Structure
2D Structure
2D structure of Thioether-cyclized helix B peptide, CHBP
CAS: 1453840-35-1
CID: 169450747
Formula: C56H93N19O22S
MW: 1416.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1416.5
XLogP3-8.2
Hydrogen Bond Donor Count22
Hydrogen Bond Acceptor Count24
Rotatable Bond Count25
Exact Mass1415.64632684
Monoisotopic Mass1415.64632684
Topological Polar Surface Area726 Ų
Heavy Atom Count98
Formal Charge0
Complexity2920
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5822206Thioether-cyclized helix B peptide, CHBP
HY-P5984AThioether-cyclized helix B peptide, CHBP (TFA)
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GTR19343940CCP-biotin Peptide (non-cyclized)
047-31FMRF-Like Peptide (Helix aspersa)
DF10214-BPSeven Transmembrane Helix Receptor Peptide
abx617062Class E Basic Helix-Loop-Helix Protein 22 (BHLHE22) Peptide
abx616453Class E Basic Helix-Loop-Helix Protein 15 (SIM2) Peptide
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