methyl-O-succinyl-alanyl-alanyl-prolyl-borovaline-pinacol
Basic information
- CAS
94242-92-9- Standard SMILES
COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NC(=O)[C@@H]1CCCN1C(B1OC(C)(C)C(C)(C)O1)C(C)C- InChIKey
YUSFICSQDDWWKV-WDIFMUJUSA-N- Molecular formula
- C26H45BN4O8
- Average molar mass
- 552.5 g/mol
- Monoisotopic mass
- 552.3330446
Overview
peptide boronic acid inhibitor of pancreatic & leukocyte elastase; RN given refers to all-(L)-isomer
Names & identifiers
- Preferred name
- methyl-O-succinyl-alanyl-alanyl-prolyl-borovaline-pinacol
- IUPAC
- methyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carbonyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate
- English name
- Meosuc-ala-ala-pro-boroval-pinacol
- Molecular formula
- C26H45BN4O8
- Molecular weight
- 552.47
Names & synonyms
AAPbV94242-92-9Meosuc-ala-ala-pro-boroval-pinacolMethyl-O-succinyl-alanyl-alanyl-prolyl-borovaline-pinacolRefChem:158126Borovalmethyl 4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-2-carbonyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoateDTXSID20915945L-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-(2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl)-N-(1-Hydroxy-1-{[1-hydroxy-1-({1-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]prolyl}imino)propan-2-yl]imino}propan-2-yl)-4-methoxy-4-oxobutanimidic acidN-[(2S)-1-Hydroxy-1-{[(2S)-1-hydroxy-1-({1-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]-L-prolyl}imino)propan-2-yl]imino}propan-2-yl]-4-methoxy-4-oxobutanimidic acidL-Prolinamide, N-(4-methoxy-1,4-dioxobutyl)-L-alanyl-L-alanyl-N-[2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]- (9CI)
Database identifiers
Properties
Computed structural properties
- Topological polar surface area
- 152 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 12
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 925
Physicochemical properties
- Boiling point
- 777.8 · 777.8±60.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 13.74 · 13.74±0.46(Predicted)
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Compound notes
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