2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide

C29H32N2O7S — CID 46903370

IUPAC2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1
InChIInChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27-,29-/m1/s1
InChIKeyAJAMEWYBAUQISK-FLMHHTSDSA-N
MW552.65 g/mol
LogP3.24
Rot. Bonds10

About 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide

2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46903370) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
PubChem CID46903370
Molecular FormulaC29H32N2O7S
Molecular Weight552.65 g/mol
Exact Mass552.19
IUPAC Name2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide
SMILESCOc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1
InChIInChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27-,29-/m1/s1
InChIKeyAJAMEWYBAUQISK-FLMHHTSDSA-N
XLogP3.24
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.65
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide (CID 46903370) is 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is COc1cccc(S(=O)(=O)Nc2ccc3c(c2)[C@@H]2C[C@H](CC(=O)NCCc4ccccc4)O[C@H](CO)[C@@H]2O3)c1.
What is the InChIKey of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is AJAMEWYBAUQISK-FLMHHTSDSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-36-21-8-5-9-23(15-21)39(34,35)31-20-10-11-26-24(14-20)25-16-22(37-27(18-32)29(25)38-26)17-28(33)30-13-12-19-6-3-2-4-7-19/h2-11,14-15,22,25,27,29,31-32H,12-13,16-18H2,1H3,(H,30,33)/t22-,25+,27-,29-/m1/s1.
What are the key properties of 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide?
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 552.65 g/mol, XLogP of 3.24, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(3-methoxyphenyl)sulfonylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46903370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).