(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yl [(2S,4S,5S)-5-{[(2,6-dimethylphenoxy)acetyl]amino}-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
AlkaPlorer ID: AK001439
Synonym: None
IUPAC Name: [(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,4S,5S)-5-[[2-(2,6-dimethylphenoxy)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2-yl]carbamate
Structure
SMILES: CC1=C(C(=CC=C1)C)OCC(=O)N[C@@H](CC2=CC=CC=C2)[C@H](C[C@H](CC3=CC=CC=C3)NC(=O)O[C@H]4CO[C@@H]5[C@H]4CCO5)O
InChI: InChI=1S/C35H42N2O7/c1-23-10-9-11-24(2)33(23)42-22-32(39)37-29(19-26-14-7-4-8-15-26)30(38)20-27(18-25-12-5-3-6-13-25)36-35(40)44-31-21-43-34-28(31)16-17-41-34/h3-15,27-31,34,38H,16-22H2,1-2H3,(H,36,40)(H,37,39)/t27-,28-,29-,30-,31-,34+/m0/s1
InChIKey: GRHZLQBPAJAHDM-SPRQWYLLSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Papaver pseudo-orientale | Papaver | Papaveraceae | Ranunculales | Magnoliopsida | Streptophyta | Viridiplantae | Eukaryota |
Properties Information
Molecule Weight: 602.7280000000002
TPSA？: 115.35000000000002
MolLogP？: 4.259640000000004
Number of H-Donors: 3
Number of H-Acceptors: 7
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | Human immunodeficiency virus 1 | EC50 | 38.0 | nM | 10.1021/acs.jmedchem.0c00529 |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 protease | Ki | 0.017 | nM | 10.1021/acs.jmedchem.0c00529 |
| Human immunodeficiency virus 1 | Protease | Ki | 0.069 | nM | 10.1021/acs.jmedchem.0c00529 |
| Human immunodeficiency virus 1 | Protease | Ki | 0.072 | nM | 10.1021/acs.jmedchem.0c00529 |