(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H34FNO5S — CID 122636700

IUPAC(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCSc2ccc(F)cc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C27H34FNO5S/c1-15-5-10-20(21-22-23(26(31)32)25(22)34-24(15)21)16(2)33-14-18(30)13-29-27(3,4)11-12-35-19-8-6-17(28)7-9-19/h5-10,16,18,22-23,25,29-30H,11-14H2,1-4H3,(H,31,32)/t16-,18-,22+,23+,25+/m1/s1
InChIKeyMVZFPFLNGRBIIM-XFRQHDKRSA-N
MW503.64 g/mol
LogP4.68
Rot. Bonds12

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

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636700) has the molecular formula C27H34FNO5S and a molecular weight of 503.64 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636700
Molecular FormulaC27H34FNO5S
Molecular Weight503.64 g/mol
Exact Mass503.21
IUPAC Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCSc2ccc(F)cc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C27H34FNO5S/c1-15-5-10-20(21-22-23(26(31)32)25(22)34-24(15)21)16(2)33-14-18(30)13-29-27(3,4)11-12-35-19-8-6-17(28)7-9-19/h5-10,16,18,22-23,25,29-30H,11-14H2,1-4H3,(H,31,32)/t16-,18-,22+,23+,25+/m1/s1
InChIKeyMVZFPFLNGRBIIM-XFRQHDKRSA-N
XLogP4.68
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.64
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636700) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCSc2ccc(F)cc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is MVZFPFLNGRBIIM-XFRQHDKRSA-N. The full InChI is InChI=1S/C27H34FNO5S/c1-15-5-10-20(21-22-23(26(31)32)25(22)34-24(15)21)16(2)33-14-18(30)13-29-27(3,4)11-12-35-19-8-6-17(28)7-9-19/h5-10,16,18,22-23,25,29-30H,11-14H2,1-4H3,(H,31,32)/t16-,18-,22+,23+,25+/m1/s1.
What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 503.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[4-(4-fluorophenyl)sulfanyl-2-methylbutan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).