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]oxane-4-carboxamide

C25H34N2O6 — CID 54648900

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]oxane-4-carboxamide

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]oxane-4-carboxamide (PubChem CID 54648900) has the molecular formula C25H34N2O6 and a molecular weight of 458.56 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]oxane-4-carboxamide.

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]oxane-4-carboxamide
• PubChem CID: 54648900
• Molecular Formula: C25H34N2O6
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.24
• 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]oxane-4-carboxamide
• SMILES: O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1
• InChI: InChI=1S/C25H34N2O6/c28-14-22-24-20(12-18(32-22)13-23(29)26-16-3-1-2-4-16)19-11-17(5-6-21(19)33-24)27-25(30)15-7-9-31-10-8-15/h5-6,11,15-16,18,20,22,24,28H,1-4,7-10,12-14H2,(H,26,29)(H,27,30)/t18-,20-,22-,24+/m0/s1
• InChIKey: NXBFLPXEGKJXRA-UYLMIGBBSA-N
• XLogP: 2.49
• TPSA: 106.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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]oxane-4-carboxamide?

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]oxane-4-carboxamide (CID 54648900) 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]oxane-4-carboxamide.

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]oxane-4-carboxamide?

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]oxane-4-carboxamide is O=C(C[C@@H]1C[C@H]2c3cc(NC(=O)C4CCOCC4)ccc3O[C@H]2[C@H](CO)O1)NC1CCCC1.

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]oxane-4-carboxamide?

The InChIKey is NXBFLPXEGKJXRA-UYLMIGBBSA-N. The full InChI is InChI=1S/C25H34N2O6/c28-14-22-24-20(12-18(32-22)13-23(29)26-16-3-1-2-4-16)19-11-17(5-6-21(19)33-24)27-25(30)15-7-9-31-10-8-15/h5-6,11,15-16,18,20,22,24,28H,1-4,7-10,12-14H2,(H,26,29)(H,27,30)/t18-,20-,22-,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]oxane-4-carboxamide?

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]oxane-4-carboxamide has a molecular weight of 458.56 g/mol, XLogP of 2.49, 6 rotatable bonds, 3 hydrogen bond donors, and 6 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]oxane-4-carboxamide is sourced from PubChem (CID 54648900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).