(S)-3-Methyl-N-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butyl]-2-[(S)-2-[2-(3-phenoxy-phenyl)-acetylamino]-3-(3,4,5-trimethoxy-phenyl)-propionylamino]-butyramide
Completing data — refresh the page later to see the latest
Basic information
- Standard SMILES
COc1cc(C[C@H](NC(=O)Cc2cccc(Oc3ccccc3)c2)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)C(C)C)cc(OC)c1OC- InChIKey
LIUOLEABGUEJPE-PFHRAVFRSA-N- Molecular formula
- C46H62BN3O9
- Average molar mass
- 811.8 g/mol
Names & identifiers
- Preferred name
- (S)-3-Methyl-N-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butyl]-2-[(S)-2-[2-(3-phenoxy-phenyl)-acetylamino]-3-(3,4,5-trimethoxy-phenyl)-propionylamino]-butyramide
- IUPAC
- (2S)-3-methyl-N-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-2-[[(2S)-2-[[2-(3-phenoxyphenyl)acetyl]amino]-3-(3,4,5-trimethoxyphenyl)propanoyl]amino]butanamide
Names & synonyms
SCHEMBL2673554LIUOLEABGUEJPE-PFHRAVFRSA-N(S)-3-Methyl-N-[(R)-3-methyl-1-((1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-bora-tricyclo[6.1.1.02,6]dec-4-yl)-butyl]-2-[(S)-2-[2-(3-phenoxy-phenyl)-acetylamino]-3-(3,4,5-trimethoxy-phenyl)-propionylamino]-butyramide
Database identifiers
- PubChem CID
- 9853937
Properties
Computed structural propertiesFilling in
- Topological polar surface area
- 143 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 18
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,400
Related reactions
2 records
Compound notes
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