Caerulein(4-10), nle(8)-
Basic information
- CAS
25613-79-0- Standard SMILES
CCCC[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OS(=O)(=O)O)cc1)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O- InChIKey
GZCDGEPFXQGWOW-RMNOTBJOSA-N- Molecular formula
- C45H57N9O14S
- Average molar mass
- 980.1 g/mol
- Monoisotopic mass
- 979.3745687
Overview
amino acids 4-10 of caerulein in which norleucine replaces methionine in position 8
Names & identifiers
- Preferred name
- Caerulein(4-10), nle(8)-
- IUPAC
- (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-[[(2R)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-4-oxobutanoic acid
- English name
- caerulein(4-10), Nle(8)-
- Molecular formula
- C45H57N9O14S
- Molecular weight
- 980.05
Names & synonyms
Caerulein(4-10), nle(8)-8-Nle-cer(4-10)Nle(8)-ceruletide(4-10)8-Norleucine-ceruletide(4-10)Ceruletide(4-10), 8-norleucine-25613-79-0DTXSID00180290Caerulein, 1-de(5-oxo-L-proline)-2-de-L-glutamine-3-de-L-aspartic acid-8-L-norleucine-RefChem:122616DTXCID10102781SCHEMBL3255623O-Sulfo-L-tyrosyl-L-threonylglycyl-L-tryptophyl-D-norleucyl-L-alpha-aspartyl-L-phenylalaninamide
Show more names
Caerulein, 1-de(5-oxo-L-proline)-2-de-L-glutamine-3-de-L-aspartic acid-8-L-norleucine- (8CI,9CI)
Database identifiers
- CAS
25613-79-0- PubChem CID
- 168399
Properties
Computed structural properties
- XLogP
- -2
- Topological polar surface area
- 389 Ų
- Hydrogen bond donors
- 12
- Hydrogen bond acceptors
- 15
- Rotatable bonds
- 27
- Heavy atoms
- 69
- Formal charge
- 0
- Complexity
- 1,870
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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