N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

C20H26N2O4 — CID 54645079

About N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (PubChem CID 54645079) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
• PubChem CID: 54645079
• Molecular Formula: C20H26N2O4
• Molecular Weight: 358.44 g/mol
• Exact Mass: 358.19
• IUPAC Name: N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide
• SMILES: C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)c1ccccc1
• InChI: InChI=1S/C20H26N2O4/c1-13(14-5-3-2-4-6-14)21-19(24)11-16-9-10-17(18(12-23)26-16)22-20(25)15-7-8-15/h2-6,9-10,13,15-18,23H,7-8,11-12H2,1H3,(H,21,24)(H,22,25)/t13-,16+,17+,18-/m0/s1
• InChIKey: XUQQSQAFRVQSEW-LIRZEXBASA-N
• XLogP: 1.46
• TPSA: 87.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.44
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The IUPAC name of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide (CID 54645079) is N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is C[C@H](NC(=O)C[C@H]1C=C[C@@H](NC(=O)C2CC2)[C@H](CO)O1)c1ccccc1.

What is the InChIKey of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

The InChIKey is XUQQSQAFRVQSEW-LIRZEXBASA-N. The full InChI is InChI=1S/C20H26N2O4/c1-13(14-5-3-2-4-6-14)21-19(24)11-16-9-10-17(18(12-23)26-16)22-20(25)15-7-8-15/h2-6,9-10,13,15-18,23H,7-8,11-12H2,1H3,(H,21,24)(H,22,25)/t13-,16+,17+,18-/m0/s1.

What are the key properties of N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide?

N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide has a molecular weight of 358.44 g/mol, XLogP of 1.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]-3,6-dihydro-2H-pyran-3-yl]cyclopropanecarboxamide is sourced from PubChem (CID 54645079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).