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

C27H33N3O5 — CID 54648869

IUPAC2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1
InChIInChI=1S/C27H33N3O5/c31-16-24-26-22(14-20(34-24)15-25(32)28-17-7-3-1-4-8-17)21-13-19(11-12-23(21)35-26)30-27(33)29-18-9-5-2-6-10-18/h2,5-6,9-13,17,20,22,24,26,31H,1,3-4,7-8,14-16H2,(H,28,32)(H2,29,30,33)/t20-,22-,24+,26+/m0/s1
InChIKeyAGXPDRNZBVDYJK-LFSKCEFNSA-N
MW479.58 g/mol
LogP4.16
Rot. Bonds6

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

2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide (PubChem CID 54648869) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
PubChem CID54648869
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
SMILESO=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1
InChIInChI=1S/C27H33N3O5/c31-16-24-26-22(14-20(34-24)15-25(32)28-17-7-3-1-4-8-17)21-13-19(11-12-23(21)35-26)30-27(33)29-18-9-5-2-6-10-18/h2,5-6,9-13,17,20,22,24,26,31H,1,3-4,7-8,14-16H2,(H,28,32)(H2,29,30,33)/t20-,22-,24+,26+/m0/s1
InChIKeyAGXPDRNZBVDYJK-LFSKCEFNSA-N
XLogP4.16
TPSA108.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1S,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54648866
2-[(1S,3R,4aR,9aS)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54647516
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-[(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,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-[(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,3R,4aR,9aS)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648893
2-[(1R,3R,4aS,9aR)-6-[(4-fluorophenyl)carbamoylamino]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648890
2-[(1S,3R,4aS,9aR)-1-(hydroxymethyl)-6-[[4-(trifluoromethyl)phenyl]carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide
CID 54646942
2-[(1R,3R,4aS,9aR)-1-(hydroxymethyl)-6-[(4-methoxyphenyl)carbamoylamino]-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclopentylacetamide
CID 54648918
N-[(1R,3S,4aR,9aS)-3-[2-(cyclohexylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54647410
N-[(1S,3S,4aS,9aR)-3-[2-(cyclopentylamino)-2-oxoethyl]-1-(hydroxymethyl)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-6-yl]-2-cyclopropylacetamide
CID 54648829

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide?
The IUPAC name of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide (CID 54648869) is 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)Nc4ccccc4)ccc3O[C@H]2[C@@H](CO)O1)NC1CCCCC1.
What is the InChIKey of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide?
The InChIKey is AGXPDRNZBVDYJK-LFSKCEFNSA-N. The full InChI is InChI=1S/C27H33N3O5/c31-16-24-26-22(14-20(34-24)15-25(32)28-17-7-3-1-4-8-17)21-13-19(11-12-23(21)35-26)30-27(33)29-18-9-5-2-6-10-18/h2,5-6,9-13,17,20,22,24,26,31H,1,3-4,7-8,14-16H2,(H,28,32)(H2,29,30,33)/t20-,22-,24+,26+/m0/s1.
What are the key properties of 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide?
2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide has a molecular weight of 479.58 g/mol, XLogP of 4.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4aS,9aR)-1-(hydroxymethyl)-6-(phenylcarbamoylamino)-3,4,4a,9a-tetrahydro-1H-pyrano[3,4-b][1]benzofuran-3-yl]-N-cyclohexylacetamide is sourced from PubChem (CID 54648869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).