(1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid

C28H37NO5 — CID 122636663

About (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 122636663) has the molecular formula C28H37NO5 and a molecular weight of 467.61 g/mol. Its IUPAC name is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• PubChem CID: 122636663
• Molecular Formula: C28H37NO5
• Molecular Weight: 467.61 g/mol
• Exact Mass: 467.27
• IUPAC Name: (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid
• SMILES: Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCCc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
• InChI: InChI=1S/C28H37NO5/c1-17-12-13-21(22-23-24(27(31)32)26(23)34-25(17)22)18(2)33-16-20(30)15-29-28(3,4)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,18,20,23-24,26,29-30H,8,11,14-16H2,1-4H3,(H,31,32)/t18-,20-,23+,24+,26+/m1/s1
• InChIKey: FURUKNZZIDSYGS-QZKWORHKSA-N
• XLogP: 4.38
• TPSA: 88.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.61
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid (CID 122636663) is (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-5-phenylpentan-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-5-phenylpentan-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)CCCc2ccccc2)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-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid?

The InChIKey is FURUKNZZIDSYGS-QZKWORHKSA-N. The full InChI is InChI=1S/C28H37NO5/c1-17-12-13-21(22-23-24(27(31)32)26(23)34-25(17)22)18(2)33-16-20(30)15-29-28(3,4)14-8-11-19-9-6-5-7-10-19/h5-7,9-10,12-13,18,20,23-24,26,29-30H,8,11,14-16H2,1-4H3,(H,31,32)/t18-,20-,23+,24+,26+/m1/s1.

What are the key properties of (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-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-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 467.61 g/mol, XLogP of 4.38, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,1aS,6bR)-6-[(1R)-1-[(2R)-2-hydroxy-3-[(2-methyl-5-phenylpentan-2-yl)amino]propoxy]ethyl]-3-methyl-1a,6b-dihydro-1H-cyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 122636663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).