N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide

C20H28N2O7 — CID 76573861

About N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide

N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide (PubChem CID 76573861) has the molecular formula C20H28N2O7 and a molecular weight of 408.45 g/mol. Its IUPAC name is N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide
• PubChem CID: 76573861
• Molecular Formula: C20H28N2O7
• Molecular Weight: 408.45 g/mol
• Exact Mass: 408.19
• IUPAC Name: N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C2(CO)CO2)cc1
• InChI: InChI=1S/C20H28N2O7/c1-12(2)8-15(17(25)20(10-24)11-29-20)21-19(27)16(9-23)22-18(26)13-4-6-14(28-3)7-5-13/h4-7,12,15-16,23-24H,8-11H2,1-3H3,(H,21,27)(H,22,26)
• InChIKey: QGGNTCWFICLWDC-UHFFFAOYSA-N
• XLogP: -0.35
• TPSA: 137.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.45
LogP ≤ 5	-0.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide (CID 76573861) is N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide?

The canonical SMILES for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide is COc1ccc(C(=O)NC(CO)C(=O)NC(CC(C)C)C(=O)C2(CO)CO2)cc1.

What is the InChIKey of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide?

The InChIKey is QGGNTCWFICLWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O7/c1-12(2)8-15(17(25)20(10-24)11-29-20)21-19(27)16(9-23)22-18(26)13-4-6-14(28-3)7-5-13/h4-7,12,15-16,23-24H,8-11H2,1-3H3,(H,21,27)(H,22,26).

What are the key properties of N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide?

N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide has a molecular weight of 408.45 g/mol, XLogP of -0.35, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-hydroxy-1-[[1-[2-(hydroxymethyl)oxiran-2-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 76573861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).