Basic information
- CAS
737001-72-8- 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)NN(C)c1ccccc1- InChIKey
ZUXXBCGSGVJVMR-YEFARLPMSA-N- Molecular formula
- C45H65N9O12
- Average molar mass
- 924 g/mol
- Monoisotopic mass
- 923.47526854
Names & identifiers
- Preferred name
- Azapeptide-based compound 37
- IUPAC
- (4R)-4-[[(2S)-2-acetamido-3-carboxypropanoyl]amino]-5-[[(2S,3S)-3-methyl-1-[[(2S)-3-methyl-1-[(2S,4R)-2-[[(N-methylanilino)carbamoyl-propylamino]carbamoyl]-4-phenylmethoxypyrrolidin-1-yl]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
Names & synonyms
Azapeptide-based compound 37DTXSID80349303737001-72-8RefChem:320276DTXCID00300375BDBM3896CHEMBL451001(4R)-4-[(2S)-2-Acetamido-3-carboxypropanamido]-5-{[(2S,3S)-1-{[(2S)-1-{(2S,4R)-4-(benzyloxy)-2-[2-(2-methyl-2-phenylhydrazine-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-{[(N''-methyl-N''-phenylhydrazinecarbonyl)(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-[(2-methyl-2-phenylhydrazino)carbonyl]-2-propylhydrazide], (4R)- (9CI)
Database identifiers
- CAS
737001-72-8- PubChem CID
- 644148
- DTXSID
DTXSID80349303- ChEMBL
CHEMBL451001
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 285 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 24
- Heavy atoms
- 66
- Formal charge
- 0
- Complexity
- 1,670
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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