Basic information
- CAS
82867-31-0- Standard SMILES
CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc([N+](=O)[O-])cc1- InChIKey
KVWQEKXTHGYYAQ-MPQCOTKXSA-N- Molecular formula
- C29H45N9O9
- Average molar mass
- 663.7 g/mol
- Monoisotopic mass
- 663.33402405
Overview
chromogenic substrate for fungal aspartic proteinases
Names & identifiers
- Preferred name
- Acetylalanyl-alanyl-lysyl nitrite-phenylalanyl-alanyl-alaninamide
- IUPAC
- (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]propanoyl]amino]propanoyl]hexanamide
- English name
- acetylalanyl-alanyl-lysyl nitrite-phenylalanyl-alanyl-alaninamide
- Molecular weight
- 0
Names & synonyms
A-A-A-L-NO2-P-A-A-A82867-31-0Ac-Ala-ala-lys-No(2)-phe-ala-ala-amideAcetylalanyl-alanyl-lysyl nitrite-phenylalanyl-alanyl-alaninamideL-Alaninamide, N-acetyl-L-alanyl-L-alanyl-L-lysyl-4-nitro-L-phenylalanyl-L-alanyl-RefChem:109101(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]-6-amino-N-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-nitrophenyl)propanoyl]amino]propanoyl]amino]propanoyl]hexanamideDTXSID801002976(2S)-2-Amino-N-[(4S,7S,10S,14S,17S)-10-(4-aminobutyl)-2,5,8,13,16-pentahydroxy-4,7,14-trimethyl-11-oxo-3,6,9,12,15-pentaazaoctadeca-2,5,8,12,15-pentaen-17-yl]-3-(4-nitrophenyl)propanimidic acid2-Amino-N-[10-(4-aminobutyl)-2,5,8,13,16-pentahydroxy-4,7,14-trimethyl-11-oxo-3,6,9,12,15-pentaazaoctadeca-2,5,8,12,15-pentaen-17-yl]-3-(4-nitrophenyl)propanimidic acid
Database identifiers
- CAS
82867-31-0- PubChem CID
- 5487630
- DTXSID
DTXSID801002976
Properties
Computed structural properties
- XLogP
- -1.3
- Topological polar surface area
- 290 Ų
- Hydrogen bond donors
- 8
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 17
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,140
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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