(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C26H32FNO5S — CID 122636611

IUPAC(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F
InChIInChI=1S/C26H32FNO5S/c1-14(17-6-5-7-18-21-22(25(30)31)24(21)33-23(17)18)32-13-16(29)12-28-26(2,3)11-15-8-9-20(34-4)19(27)10-15/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16-,21+,22+,24+/m1/s1
InChIKeyUDBHFDGJCOSBAZ-QETHRIBGSA-N
MW489.61 g/mol
LogP4.16
Rot. Bonds11

About (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636611) has the molecular formula C26H32FNO5S and a molecular weight of 489.61 g/mol. Its IUPAC name is (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636611
Molecular FormulaC26H32FNO5S
Molecular Weight489.61 g/mol
Exact Mass489.20
IUPAC Name(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F
InChIInChI=1S/C26H32FNO5S/c1-14(17-6-5-7-18-21-22(25(30)31)24(21)33-23(17)18)32-13-16(29)12-28-26(2,3)11-15-8-9-20(34-4)19(27)10-15/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16-,21+,22+,24+/m1/s1
InChIKeyUDBHFDGJCOSBAZ-QETHRIBGSA-N
XLogP4.16
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636611) is (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2cccc3c2O[C@@H]2[C@@H](C(=O)O)[C@H]32)cc1F.
What is the InChIKey of (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is UDBHFDGJCOSBAZ-QETHRIBGSA-N. The full InChI is InChI=1S/C26H32FNO5S/c1-14(17-6-5-7-18-21-22(25(30)31)24(21)33-23(17)18)32-13-16(29)12-28-26(2,3)11-15-8-9-20(34-4)19(27)10-15/h5-10,14,16,21-22,24,28-29H,11-13H2,1-4H3,(H,30,31)/t14-,16-,21+,22+,24+/m1/s1.
What are the key properties of (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 489.61 g/mol, XLogP of 4.16, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-3-[(1R)-1-[(2R)-3-[[1-(3-fluoro-4-methylsulfanylphenyl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).