Basic information
- CAS
220440-84-6- 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)N1CCc2ccccc21- InChIKey
LNHYAJUIUHXJAO-IRBJYVHQSA-N- Molecular formula
- C46H64N8O12
- Average molar mass
- 921 g/mol
- Monoisotopic mass
- 920.46436951
Names & identifiers
- Preferred name
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[2,3-dihydroindole-1-carbonyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
- IUPAC
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-1-[[(2S)-1-[(2S,4R)-2-[[2,3-dihydroindole-1-carbonyl(propyl)amino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Names & synonyms
Azapeptide-based compound 29220440-84-6BDBM3888CHEMBL3301644DTXSID30349297(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-{[(2S)-1-{(2S,4R)-4-(benzyloxy)-2-[2-(2,3-dihydro-1H-indole-1-carbonyl)-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-({[2,3-dihydro-1H-indol-1-ylcarbonyl(propyl)amino]amino}carbonyl)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-[(2,3-dihydro-1H-indol-1-yl)carbonyl]-2-propylhydrazide], (4R)- (9CI)
Database identifiers
- CAS
220440-84-6- PubChem CID
- 644141
- DTXSID
DTXSID30349297- ChEMBL
CHEMBL3301644
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 273 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 22
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,720
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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