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

C24H32N2O5 — CID 54648829

About 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

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 (PubChem CID 54648829) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 54648829
• Molecular Formula: C24H32N2O5
• Molecular Weight: 428.53 g/mol
• Exact Mass: 428.23
• IUPAC Name: 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
• SMILES: O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2
• InChI: InChI=1S/C24H32N2O5/c27-13-21-24-19(11-17(30-21)12-23(29)25-15-3-1-2-4-15)18-10-16(7-8-20(18)31-24)26-22(28)9-14-5-6-14/h7-8,10,14-15,17,19,21,24,27H,1-6,9,11-13H2,(H,25,29)(H,26,28)/t17-,19-,21-,24+/m0/s1
• InChIKey: DGKFIUXFKPBMPY-JBIZMDSKSA-N
• XLogP: 2.87
• TPSA: 96.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.53
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(CC1CC1)Nc1ccc2c(c1)[C@@H]1C[C@@H](CC(=O)NC3CCCC3)O[C@@H](CO)[C@@H]1O2.

What is the InChIKey of 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?

The InChIKey is DGKFIUXFKPBMPY-JBIZMDSKSA-N. The full InChI is InChI=1S/C24H32N2O5/c27-13-21-24-19(11-17(30-21)12-23(29)25-15-3-1-2-4-15)18-10-16(7-8-20(18)31-24)26-22(28)9-14-5-6-14/h7-8,10,14-15,17,19,21,24,27H,1-6,9,11-13H2,(H,25,29)(H,26,28)/t17-,19-,21-,24+/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 428.53 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 54648829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).