Cnk 6004
Basic information
- CAS
96626-42-5- Standard SMILES
CC1SCC(C(=O)NC(Cc2cnc[nH]2)C(=O)N2CCCC2C(=O)O)NC1=O- InChIKey
BWBSSERHKZVUKK-UHFFFAOYSA-N- Molecular formula
- C17H23N5O5S
- Average molar mass
- 409.5 g/mol
- Monoisotopic mass
- 409.14199002
Names & identifiers
- Preferred name
- Cnk 6004
- IUPAC
- 1-[3-(1H-imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
- English name
- CNK 6004
- Molecular formula
- C17H23N5O5S
- Molecular weight
- 409.46
Names & synonyms
Cnk 600496626-42-5Cnk-6004RefChem:1271871-[3-(1H-imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acidN-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl-L-prolineThiomorpholine, L-proline deriv.orb1697745DTXSID209144131-(N-((6-Methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl)-L-prolineAKOS040751231(2S)-1-[(2S)-3-(1H-imidazol-5-yl)-2-[(6-methyl-5-oxothiomorpholine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
Show more names
L-Proline, 1-[N-[(6-methyl-5-oxo-3-thiomorpholinyl)carbonyl]-L-histidyl]- (9CI)
T30993L-Proline, 1-(N-((6-methyl-5-oxo-3-thiomorpholinyl)carbonyl)-L-histidyl)-N-[Hydroxy(5-hydroxy-6-methyl-3,6-dihydro-2H-1,4-thiazin-3-yl)methylidene]histidylproline
Database identifiers
- CAS
96626-42-5- PubChem CID
- 126010
- DTXSID
DTXSID20914413
Properties
Computed structural properties
- XLogP
- -1
- Topological polar surface area
- 170 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 647
Physicochemical properties
- Boiling point
- 960.9 · 960.9±65.0 °C(Predicted)
- Density
- 1.432 · 1.432±0.06 g/cm3(Predicted)
- pka
- 3.29 · 3.29±0.20(Predicted)
Chemistry & industry
Applications
DescriptionCnk 6004 is a montirelin hydrate (NS-3) metabolite.
UsesCNK-6004 is a Montirelin hydrate (NS-3) (HY-19154) metabolite[1][2].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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