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Insectotoxin I5A

HCID 129010989
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Basic informationOverviewNames & identifiersPropertiesRelated reactionsCompound notes
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Basic information

CAS
81858-93-7
Standard SMILES
CSCC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCSC)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey
YZAXHBMSHFCNLE-TYXLMDDBSA-N
Molecular formula
C152H247N49O45S11
Average molar mass
3,834 g/mol
Monoisotopic mass
3,830.5473499

Overview

amino acid sequence has been determined; from Buthus eupeus

Names & identifiers

Preferred name
Insectotoxin I5A
IUPAC
(3S)-4-[[(2R)-1-[[(2R)-1-[[2-[[2-[[(2S)-4-amino-1-[[2-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1-[[2-[(2S)-2-[[(2S)-5-amino-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-4-amino-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-1-[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
English name
insectotoxin I5A
Molecular formula
C152H247N49O45S11
Molecular weight
3833.60388

Names & synonyms

Insectotoxin I5AI5A Toxin81858-93-7RefChem:148394Insectotoxin I1 (Buthus eupeus reduced), 9-L-aspartic acid-11-L-asparagine-14-L-lysine-15-L-lysine-18-L-aspartic acid-21-glycine-23-L-asparagine-34-L-asparagine-35-L-argininamide-36-de-L-aspartic acid-

Database identifiers

CAS
81858-93-7
PubChem CID
129010989

Properties

Computed structural properties

XLogP
-20.5
Topological polar surface area
1,610 Ų
Hydrogen bond donors
58
Hydrogen bond acceptors
62
Rotatable bonds
126
Heavy atoms
257
Formal charge
0
Complexity
8,680

Related reactions

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Compound notes

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