(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C27H35NO5S — CID 122636699

IUPAC(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)CCSc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C27H35NO5S/c1-16-10-11-20(21-22-23(26(30)31)25(22)33-24(16)21)17(2)32-15-18(29)14-28-27(3,4)12-13-34-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1
InChIKeyDFZAHFFFYUNVCF-VKPAFFLJSA-N
MW485.65 g/mol
LogP4.54
Rot. Bonds12

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

(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636699) has the molecular formula C27H35NO5S and a molecular weight of 485.65 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID122636699
Molecular FormulaC27H35NO5S
Molecular Weight485.65 g/mol
Exact Mass485.22
IUPAC Name(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)CCSc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIInChI=1S/C27H35NO5S/c1-16-10-11-20(21-22-23(26(30)31)25(22)33-24(16)21)17(2)32-15-18(29)14-28-27(3,4)12-13-34-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1
InChIKeyDFZAHFFFYUNVCF-VKPAFFLJSA-N
XLogP4.54
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-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)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636699) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]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)CCSc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21.
What is the InChIKey of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is DFZAHFFFYUNVCF-VKPAFFLJSA-N. The full InChI is InChI=1S/C27H35NO5S/c1-16-10-11-20(21-22-23(26(30)31)25(22)33-24(16)21)17(2)32-15-18(29)14-28-27(3,4)12-13-34-19-8-6-5-7-9-19/h5-11,17-18,22-23,25,28-29H,12-15H2,1-4H3,(H,30,31)/t17-,18-,22+,23+,25+/m1/s1.
What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?
(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 485.65 g/mol, XLogP of 4.54, 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)-2-hydroxy-3-[(2-methyl-4-phenylsulfanylbutan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).