Basic information
- Standard SMILES
CCOC(=O)c1ccc(C2CCC(N(Cc3ccccc3)C[C@H](O)COc3ccc(OCc4ccccc4)c(NS(C)(=O)=O)c3)CC2)cc1- InChIKey
ZAQZWXVNTWEFPU-TUTQLFIHSA-N- Molecular formula
- C39H46N2O7S
- Average molar mass
- 686.9 g/mol
Names & identifiers
- Preferred name
- ethyl 4-{4-[benzyl((2S)-3-{4-(benzyloxy)-3-[(methylsulfonyl)-amino]phenoxy}-2-hydroxypropyl)amino]cyclohexyl}benzoate
- IUPAC
- ethyl 4-[4-[benzyl-[(2S)-2-hydroxy-3-[3-(methanesulfonamido)-4-phenylmethoxyphenoxy]propyl]amino]cyclohexyl]benzoate
Names & synonyms
SCHEMBL2295688SCHEMBL2295690ZAQZWXVNTWEFPU-SYRLMZQMSA-NZAQZWXVNTWEFPU-TUTQLFIHSA-Nethyl 4-{4-[benzyl((2S)-3-{4-(benzyloxy)-3-[(methylsulfonyl)-amino]phenoxy}-2-hydroxypropyl)amino]cyclohexyl}benzoateethyl 4-{4-[benzyl((2S)-3-{4-(benzyloxy)-3-[(methylsulfonyl)amino]phenoxy}-2-hydroxypropyl)amino]cyclohexyl}benzoateethyl trans-4-[4-(benzyl{(2S)-3-[4-(benzyloxy)-3-[(methyl-sulfonyl)amino]phenoxy]-2-hydroxypropyl}amino)-cyclohexyl]benzoateethyl trans-4-[4-(benzyl{(2S)-3-[4-(benzyloxy)-3-[(methylsulfonyl)amino]phenoxy]-2-hydroxypropyl}amino)cyclohexyl]benzoate
Database identifiers
- PubChem CID
- 67353042
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 123 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 17
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,060
Related reactions
1 records
Compound notes
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