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

C24H35N3O6 — CID 54648952

IUPAC2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C24H35N3O6/c1-31-10-9-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-5-3-2-4-6-15)7-8-20(18)33-23(19)21(14-28)32-17/h7-8,11,15,17,19,21,23,28H,2-6,9-10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m0/s1
InChIKeyLXXNPIFUGFIEOS-VARILPKDSA-N
MW461.56 g/mol
LogP2.29
Rot. Bonds8

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

2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (PubChem CID 54648952) has the molecular formula C24H35N3O6 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
PubChem CID54648952
Molecular FormulaC24H35N3O6
Molecular Weight461.56 g/mol
Exact Mass461.25
IUPAC Name2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
SMILESCOCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1
InChIInChI=1S/C24H35N3O6/c1-31-10-9-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-5-3-2-4-6-15)7-8-20(18)33-23(19)21(14-28)32-17/h7-8,11,15,17,19,21,23,28H,2-6,9-10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m0/s1
InChIKeyLXXNPIFUGFIEOS-VARILPKDSA-N
XLogP2.29
TPSA118.15 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S,3R,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-propylacetamide
CID 54648929
2-[(1S,3S,4aR,9aS)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54648400
2-[(1R,3R,4aR,9aS)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 71760840
2-[(1R,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54648401
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648335
N-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-3-[2-(2-methoxyethylamino)-2-oxoethyl]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647476
2-[(1S,3S,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648811
2-[(1S,3S,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648216
2-[(1S,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54648215
2-[(1S,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 54648939
2-[(1R,3R,4aS,9aR)-6-(cyclopentylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 54647875
2-[(1R,3R,4aR,9aS)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide
CID 54646500

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The IUPAC name of 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide (CID 54648952) is 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The canonical SMILES for 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is COCCNC(=O)C[C@@H]1C[C@H]2c3cc(NC(=O)NC4CCCCC4)ccc3O[C@H]2[C@@H](CO)O1.
What is the InChIKey of 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
The InChIKey is LXXNPIFUGFIEOS-VARILPKDSA-N. The full InChI is InChI=1S/C24H35N3O6/c1-31-10-9-25-22(29)13-17-12-19-18-11-16(27-24(30)26-15-5-3-2-4-6-15)7-8-20(18)33-23(19)21(14-28)32-17/h7-8,11,15,17,19,21,23,28H,2-6,9-10,12-14H2,1H3,(H,25,29)(H2,26,27,30)/t17-,19-,21+,23+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide?
2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide has a molecular weight of 461.56 g/mol, XLogP of 2.29, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,9aR)-6-(cyclohexylcarbamoylamino)-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 54648952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).