Basic information
- CAS
161389-25-9- Standard SMILES
COc1ccc(CN[C@@H](C(=O)N[C@H](C(=O)NCc2nc3ccccc3[nH]2)C(C)C)[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@](C)(O)c2ccccc2)C(C)(C)C)cc1- InChIKey
GSXZOVDJUCOJAW-JZPLEXDRSA-N- Molecular formula
- C47H59N7O7
- Average molar mass
- 834 g/mol
- Monoisotopic mass
- 833.44759725
Names & identifiers
- Preferred name
- (2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide
- IUPAC
- (2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanamide
- English name
- (2R,3S,4S)-N-[2-(4-Methoxybenzylamine)-4-[[N-[[((S)-phenyllactoyl))ter t-leucine]amino]-3-hydroxy- 5-phenylpentanoyl]valine (2-benzimidazolyl )methylamide
- Molecular formula
- C47H59N7O7
- Molecular weight
- 834.02
Names & synonyms
161389-25-9(2R,3S,4S)-N-(2-(4-Methoxybenzylamine)-4-((N-((((S)-phenyllactoyl))tert-leucine)amino)-3-hydroxy-5-phenylpentanoyl)valine (2-benzimidazolyl)methylamideStatine deriv. 52(2S)-N-[(2S,3R,4R)-5-[[(2S)-1-(1H-benzimidazol-2-ylmethylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-4-[(4-methoxyphenyl)methylamino]-5-oxo-1-phenylpentan-2-yl]-2-[[(2S)-2-hydroxy-2-phenylpropanoyl]amino]-3,3-dimethylbutanamideBDBM969DTXSID50167137(2R,3R,4S)-N-[(1S)-1-[(1H-1,3-benzodiazol-2-ylmethyl)carbamoyl]-2-methylpropyl]-3-hydroxy-4-[(2S)-2-[(2S)-2-hydroxy-2-phenylpropanamido]-3,3-dimethylbutanamido]-2-{[(4-methoxyphenyl)methyl]amino}-5-phenylpentanamide(2R,3R,4S)-N-[(2S)-1-{[(1H-1,3-Benzimidazol-2-yl)methyl]amino}-3-methyl-1-oxobutan-2-yl]-3-hydroxy-4-{(2S)-2-[(2S)-2-hydroxy-2-phenylpropanamido]-3,3-dimethylbutanamido}-2-{[(4-methoxyphenyl)methyl]amino}-5-phenylpentanamide(2R,3S,4S)-N-[2-(4-Methoxybenzylamine)-4-[[N-[[((S)-phenyllactoyl))tert-leucine]amino]-3-hydroxy- 5-phenylpentanoyl]valine (2-benzimidazolyl)methylamide
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 207 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 20
- Heavy atoms
- 61
- Formal charge
- 0
- Complexity
- 1,410
Physicochemical properties
- Boiling point
- 1151.557 · 1151.557±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.229 · 1.229±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 11.473 · 11.473±0.10(predicted)
Chemistry & industry
Suppliers1 total
HONEST JOY HOLDINGS LIMITED[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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