Basic information
- CAS
123285-45-0- Standard SMILES
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(=O)[C@@H]1CCCN1[C@H](C(=O)C(F)(F)F)C(C)C- InChIKey
DLPRJHJSRIDQNC-WSMBLCCSSA-N- Molecular formula
- C22H33F3N4O7
- Average molar mass
- 522.5 g/mol
- Monoisotopic mass
- 522.23013389
Overview
a derivative of methoxysuccinyl-alanyl-alanyl-prolyl-valine, with the terminal carboxylate replaced by trifluoromethylketone
Names & identifiers
- Preferred name
- Mdl 27013
- IUPAC
- methyl 4-oxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoate
- English name
- MDL 27013
- Molecular formula
- C22H33F3N4O7
- Molecular weight
- 522.52
Names & synonyms
Mdl 27013123285-45-0Mdl 27,013DTXSID00153929MDL-27013L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-(3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl)-, (S)-RefChem:156129DTXCID9076420methyl 4-oxo-4-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-[[(2S)-1-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carbonyl]amino]propan-2-yl]amino]propan-2-yl]amino]butanoateN-(4-Methoxy-4-oxobutanoyl)-L-alanyl-N-{(2S)-1-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carbonyl}-L-alaninamide013L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-[3,3,3-trifluoro-1-(1-methylethyl)-2-oxopropyl]-, (S)- (9CI)
Database identifiers
- CAS
123285-45-0- PubChem CID
- 5487250
- DTXSID
DTXSID00153929
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 151 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 12
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 863
Physicochemical properties
- Boiling point
- 768.2 · 768.2±60.0 °C(Predicted)
- Density
- 1.266 · 1.266±0.06 g/cm3(Predicted)
- pka
- 12.2 · 12.20±0.20(Predicted)
Chemistry & industry
Applications
DescriptionMdl 27013 is a derivative of methoxysuccinyl-alanyl-alanyl-prolyl-valine, with the terminal carboxylate replaced by trifluoromethylketone.
Suppliers3 total
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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