Basic information
- Standard SMILES
CC[C@@H](C)C(NC(=O)C[C@@H](O)[C@@H](CC(C)C)NC(=O)[C@@H](OC(=O)[C@@H](O)C(C)C)[C@@H](C)CC)C(=O)N[C@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC- InChIKey
XLJBQXZXIWSYHO-JUXXTOFYSA-N- Molecular formula
- C44H71N5O11
- Average molar mass
- 846.1 g/mol
- Monoisotopic mass
- 845.5150081
Names & identifiers
- Preferred name
- Methyl N-[(3R,4R)-3-hydroxy-4-{[(2S,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]amino}-6-methylheptanoyl]isoleucyl-D-alanyl-N-methyl-D-phenylalanyl-L-prolinate
- IUPAC
- methyl (2S)-1-[(2R)-2-[[(2R)-2-[[(3R)-2-[[(3R,4R)-3-hydroxy-4-[[(2S,3S)-2-[(2S)-2-hydroxy-3-methylbutanoyl]oxy-3-methylpentanoyl]amino]-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
Names & synonyms
Methyl N-[(3R,4R)-3-hydroxy-4-{[(2S,3S)-2-{[(2S)-2-hydroxy-3-methylbutanoyl]oxy}-3-methylpentanoyl]amino}-6-methylheptanoyl]isoleucyl-D-alanyl-N-methyl-D-phenylalanyl-L-prolinate
Database identifiers
- PubChem CID
- 155802420
- DTXSID
DTXSID501319338
Properties
Computed structural properties
- XLogP
- 5.2
- Topological polar surface area
- 221 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 25
- Heavy atoms
- 60
- Formal charge
- 0
- Complexity
- 1,440
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…