Cyclo(31-34)(Phe(11),His(12),CMeLeu(13,39),Nle(17),Glu(31),Lys(34)) Ac-sauvagine (8-40)
Basic information
- CAS
681260-70-8- Standard SMILES
CCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@](C)(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCC(=O)NCCCC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)[C@@H](C)CC)[C@@H](C)CC
Names & identifiers
- Preferred name
- Cyclo(31-34)(Phe(11),His(12),CMeLeu(13,39),Nle(17),Glu(31),Lys(34)) Ac-sauvagine (8-40)
- IUPAC
- (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-2,4-dimethylpentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-6-aminohexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-amino-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S)-5-amino-1-[[(2S)-1-[[(3S,6S,9S,18S)-18-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-amino-3-methyl-1-oxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]-3,6-bis(2-amino-2-oxoethyl)-2,5,8,12-tetraoxo-1,4,7,13-tetrazacyclooctadec-9-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
- English name
- AsTReSSiN2B trifluoroacetate salt
- Molecular formula
- C183H307N49O53
- Molecular weight
- 0
Names & synonyms
Cyclo(31-34)(Phe(11),His(12),CMeLeu(13,39),Nle(17),Glu(31),Lys(34)) Ac-sauvagine (8-40)SCHEMBL29934718EX-A14540DA-61276Cyclo(31-34)[D-Phe11,His12,C(α)MeLeu13,39,Nle17,Glu31,Lys34]Ac-Svg(8-40) trifluoroacetate salt
Database identifiers
- CAS
681260-70-8- PubChem CID
- 56972208
Properties
Computed structural properties
- XLogP
- -15.4
- Topological polar surface area
- 1,690 Ų
- Hydrogen bond donors
- 55
- Hydrogen bond acceptors
- 59
- Rotatable bonds
- 138
- Heavy atoms
- 285
- Formal charge
- 0
- Complexity
- 9,670
Physicochemical properties
- storage temp.
- -20 °C · Store at -20°C
- form
- film
- color
- colorless
- Water Solubility
- 1 mg/ml · Soluble to 1 mg/ml in water
- Sequence
- 2 · Ac-Asp-Leu-Ser-{d-Phe}-His-{a-methyl-Leu}-Leu-Arg-Lys-{Nle}-Ile-Glu-Ile-Glu-Lys-Gln-Glu-Lys-Glu-Lys-Gln-Gln-Ala-{g-Glu}-Asn-Asn-Leu-Leu-Leu-Asp-{a-methyl-Leu}-Ile-NH2 (Lactam bridge: Glu24-Lys27)
- Safety Statements
- 22 · 22-24/25
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- wgk
- 3
- safety_code
- 22-24/25
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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