Basic information
- CAS
83638-83-9- Standard SMILES
CC[C@H](C)[C@H](NC(=O)[C@@H](C=S)NC(=O)[C@H](N)C=S)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](C=O)C(C)C- InChIKey
SGUCVZMBOWPXNV-BVPSZOQCSA-N- Molecular formula
- C23H39N5O5S2
- Average molar mass
- 529.7 g/mol
- Monoisotopic mass
- 529.23926171
Overview
component of malformin isolated from natural sources; structure given in first source
Names & identifiers
- Preferred name
- Allomalformin
- IUPAC
- (2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-3-sulfanylidenepropanoyl]amino]-3-sulfanylidenepropanoyl]amino]-3-methyl-N-[(2R)-4-methyl-1-[[(2S)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
- English name
- allomalformin
- Molecular formula
- C23H39N5O5S2
- Molecular weight
- 529.71626
Names & synonyms
Allomalformin83638-83-9DTXSID70232477Malformin A, 3-L-isoleucine-5-L-valine-RefChem:110814DTXCID70154968Cycl(cys-cys-ile-leu-val)cycl(1-2)disulfideCyclic(cysteinyl-cysteinyl-isoleucyl-leucyl-valyl)cyclic(1-2)disulfide3-Sulfanylidene-D-alanyl-3-sulfanylidene-D-alanyl-L-isoleucyl-N-[(2S)-3-methyl-1-oxobutan-2-yl]-D-leucinamide
Database identifiers
- CAS
83638-83-9- PubChem CID
- 196256
- DTXSID
DTXSID70232477
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 224 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 16
- Heavy atoms
- 35
- Formal charge
- 0
- Complexity
- 777
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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