N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide

C20H27N3O5 — CID 54645205

About N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide

N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (PubChem CID 54645205) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

Molecular Properties

• Compound Name: N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
• PubChem CID: 54645205
• Molecular Formula: C20H27N3O5
• Molecular Weight: 389.45 g/mol
• Exact Mass: 389.20
• IUPAC Name: N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide
• SMILES: COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1
• InChI: InChI=1S/C20H27N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-10,13,16-18,24H,2-4,11-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m0/s1
• InChIKey: RJBZBVHSTYFKQR-RCCFBDPRSA-N
• XLogP: 1.56
• TPSA: 108.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.45
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The IUPAC name of N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide (CID 54645205) is N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide.

What is the SMILES notation for N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The canonical SMILES for N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is COc1ccc(NC(=O)N[C@@H]2C=C[C@@H](CC(=O)NC3CCC3)O[C@@H]2CO)cc1.

What is the InChIKey of N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

The InChIKey is RJBZBVHSTYFKQR-RCCFBDPRSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-27-15-7-5-14(6-8-15)22-20(26)23-17-10-9-16(28-18(17)12-24)11-19(25)21-13-3-2-4-13/h5-10,13,16-18,24H,2-4,11-12H2,1H3,(H,21,25)(H2,22,23,26)/t16-,17+,18+/m0/s1.

What are the key properties of N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide?

N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide has a molecular weight of 389.45 g/mol, XLogP of 1.56, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclobutyl-2-[(2S,3R,6R)-2-(hydroxymethyl)-3-[(4-methoxyphenyl)carbamoylamino]-3,6-dihydro-2H-pyran-6-yl]acetamide is sourced from PubChem (CID 54645205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).