(4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[[(1S)-1-phenylpropyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Basic information
- CAS
220440-62-0- Standard SMILES
CCCN(NC(=O)[C@@H]1C[C@@H](OCc2ccccc2)CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)[C@@H](C)CC)C(C)C)C(=O)N[C@@H](CC)c1ccccc1- InChIKey
UFWAWGFRBDHWLJ-HGTMFXJUSA-N- Molecular formula
- C47H68N8O12
- Average molar mass
- 937.1 g/mol
- Monoisotopic mass
- 936.49566963
Names & identifiers
- Preferred name
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[[(1S)-1-phenylpropyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
- IUPAC
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-oxo-1-[(2S,4R)-4-phenylmethoxy-2-[[[(1S)-1-phenylpropyl]carbamoyl-propylamino]carbamoyl]pyrrolidin-1-yl]butan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Names & synonyms
Azapeptide-based compound 35220440-62-0BDBM3894CHEMBL504504DTXSID60349301(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-{[(1S)-1-phenylpropyl]carbamoyl}-2-propylhydrazine-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}amino)-3-methyl-1-oxopentan-2-yl]amino}-5-oxopentanoic acid(4R)-4-{[(1S)-1-{[(2S)-1-[(2S,4R)-4-(benzyloxy)-2-[({[(1S)-1-phenylpropyl]carbamoyl}(propyl)amino)carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl}-2-methylbutyl]carbamoyl}-4-[(3S)-3-acetamido-3-formamidopropanoic acid]butanoic acidL-Proline, N-acetyl-L-alpha-aspartyl-D-alpha-glutamyl-L-isoleucyl-L-valyl-4-(phenylmethoxy)-, 5-[2-[[[(1S)-1-phenylpropyl]amino]carbonyl]-2-propylhydrazide], (4R)- (9CI)
Database identifiers
- CAS
220440-62-0- PubChem CID
- 644146
- DTXSID
DTXSID60349301- ChEMBL
CHEMBL504504
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 282 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 25
- Heavy atoms
- 67
- Formal charge
- 0
- Complexity
- 1,690
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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