N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide

C32H36N4O9 — CID 69379669

About N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide

N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide (PubChem CID 69379669) has the molecular formula C32H36N4O9 and a molecular weight of 620.66 g/mol. Its IUPAC name is N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide.

Molecular Properties

• Compound Name: N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide
• PubChem CID: 69379669
• Molecular Formula: C32H36N4O9
• Molecular Weight: 620.66 g/mol
• Exact Mass: 620.25
• IUPAC Name: N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide
• SMILES: [H]/N=C(\N)c1cccc(NC(CC2=COCO2)(C(=O)NCc2ccccc2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
• InChI: InChI=1S/C32H36N4O9/c33-29(34)20-9-6-10-21(13-20)36-32(14-22-17-42-18-43-22,31(41)35-15-19-7-2-1-3-8-19)23-11-4-5-12-24(23)44-30-28(40)27(39)26(38)25(16-37)45-30/h1-13,17,25-28,30,36-40H,14-16,18H2,(H3,33,34)(H,35,41)
• InChIKey: YEQZDOQKWINDHP-UHFFFAOYSA-N
• XLogP: 1.01
• TPSA: 208.84 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	620.66
LogP ≤ 5	1.01
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide?

The IUPAC name of N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide (CID 69379669) is N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide.

What is the SMILES notation for N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide?

The canonical SMILES for N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide is [H]/N=C(\N)c1cccc(NC(CC2=COCO2)(C(=O)NCc2ccccc2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1.

What is the InChIKey of N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide?

The InChIKey is YEQZDOQKWINDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O9/c33-29(34)20-9-6-10-21(13-20)36-32(14-22-17-42-18-43-22,31(41)35-15-19-7-2-1-3-8-19)23-11-4-5-12-24(23)44-30-28(40)27(39)26(38)25(16-37)45-30/h1-13,17,25-28,30,36-40H,14-16,18H2,(H3,33,34)(H,35,41).

What are the key properties of N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide?

N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide has a molecular weight of 620.66 g/mol, XLogP of 1.01, 12 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-(3-carbamimidoylanilino)-3-(1,3-dioxol-4-yl)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanamide is sourced from PubChem (CID 69379669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).