(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid

C28H33NO6S — CID 118181500

IUPAC(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3occc3c2)c2c1O[C@H]1[C@@H]2[C@]1(S)C(=O)O
InChIInChI=1S/C28H33NO6S/c1-15-5-7-20(22-23-25(35-24(15)22)28(23,36)26(31)32)16(2)34-14-19(30)13-29-27(3,4)12-17-6-8-21-18(11-17)9-10-33-21/h5-11,16,19,23,25,29-30,36H,12-14H2,1-4H3,(H,31,32)/t16-,19-,23-,25+,28-/m1/s1
InChIKeyDUDKOECOCXBTIJ-UZMCHVBESA-N
MW511.64 g/mol
LogP4.40
Rot. Bonds10

About (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid

(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid (PubChem CID 118181500) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid.

Molecular Properties

Compound Name(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid
PubChem CID118181500
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Name(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid
SMILESCc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3occc3c2)c2c1O[C@H]1[C@@H]2[C@]1(S)C(=O)O
InChIInChI=1S/C28H33NO6S/c1-15-5-7-20(22-23-25(35-24(15)22)28(23,36)26(31)32)16(2)34-14-19(30)13-29-27(3,4)12-17-6-8-21-18(11-17)9-10-33-21/h5-11,16,19,23,25,29-30,36H,12-14H2,1-4H3,(H,31,32)/t16-,19-,23-,25+,28-/m1/s1
InChIKeyDUDKOECOCXBTIJ-UZMCHVBESA-N
XLogP4.40
TPSA101.16 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid?
The IUPAC name of (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid (CID 118181500) is (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid.
What is the SMILES notation for (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid?
The canonical SMILES for (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid is Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3occc3c2)c2c1O[C@H]1[C@@H]2[C@]1(S)C(=O)O.
What is the InChIKey of (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid?
The InChIKey is DUDKOECOCXBTIJ-UZMCHVBESA-N. The full InChI is InChI=1S/C28H33NO6S/c1-15-5-7-20(22-23-25(35-24(15)22)28(23,36)26(31)32)16(2)34-14-19(30)13-29-27(3,4)12-17-6-8-21-18(11-17)9-10-33-21/h5-11,16,19,23,25,29-30,36H,12-14H2,1-4H3,(H,31,32)/t16-,19-,23-,25+,28-/m1/s1.
What are the key properties of (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid?
(1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid has a molecular weight of 511.64 g/mol, XLogP of 4.40, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,1aS,6bR)-6-[(1R)-1-[(2R)-3-[[1-(1-benzofuran-5-yl)-2-methylpropan-2-yl]amino]-2-hydroxypropoxy]ethyl]-3-methyl-1-sulfanyl-1a,6b-dihydrocyclopropa[b][1]benzofuran-1-carboxylic acid is sourced from PubChem (CID 118181500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).