Basic information
- CAS
220440-72-2- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(C)=O)C(=O)N[C@H](C(=O)N1C[C@H](OCc2ccccc2)C[C@H]1C(=O)NN(C)C(=O)N[C@@H](C)c1ccccc1)C(C)C- InChIKey
BJNLEYZJCBQQNV-OKIAJNCWSA-N- Molecular formula
- C44H62N8O12
- Average molar mass
- 895 g/mol
- Monoisotopic mass
- 894.44871944
Names & identifiers
- Preferred name
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-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-[(2S,4R)-2-[[methyl-[[(1S)-1-phenylethyl]carbamoyl]amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Names & synonyms
Azapeptide-based compound 42220440-72-2BDBM3901CHEMBL3301637DTXSID20349307(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-({(2S)-1-[(2S,4R)-4-(benzyloxy)-2-(2-methyl-2-{[(1S)-1-phenylethyl]carbamoyl}hydrazine-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-{[methyl({[(1S)-1-phenylethyl]carbamoyl})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-methyl-2-[[[(1S)-1-phenylethyl]amino]carbonyl]hydrazide], (4R)- (9CI)
Database identifiers
- CAS
220440-72-2- PubChem CID
- 644152
- DTXSID
DTXSID20349307- ChEMBL
CHEMBL3301637
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 282 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 22
- Heavy atoms
- 64
- Formal charge
- 0
- Complexity
- 1,630
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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