2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

C28H38N6O9 — CID 143758629

About 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide

2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 143758629) has the molecular formula C28H38N6O9 and a molecular weight of 602.65 g/mol. Its IUPAC name is 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• PubChem CID: 143758629
• Molecular Formula: C28H38N6O9
• Molecular Weight: 602.65 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• SMILES: [H]/N=C(\N)c1cccc(NC(C(=O)NCC(=O)N2CCN(OC)CC2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
• InChI: InChI=1S/C28H38N6O9/c1-41-34-11-9-33(10-12-34)21(36)14-31-27(40)22(32-17-6-4-5-16(13-17)26(29)30)18-7-2-3-8-19(18)42-28-25(39)24(38)23(37)20(15-35)43-28/h2-8,13,20,22-25,28,32,35,37-39H,9-12,14-15H2,1H3,(H3,29,30)(H,31,40)
• InChIKey: XWBNOXSXNHZIEP-UHFFFAOYSA-N
• XLogP: -1.88
• TPSA: 223.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.65
LogP ≤ 5	-1.88
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

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 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide?

The IUPAC name of 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 143758629) is 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

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

The canonical SMILES for 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is [H]/N=C(\N)c1cccc(NC(C(=O)NCC(=O)N2CCN(OC)CC2)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1.

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

The InChIKey is XWBNOXSXNHZIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O9/c1-41-34-11-9-33(10-12-34)21(36)14-31-27(40)22(32-17-6-4-5-16(13-17)26(29)30)18-7-2-3-8-19(18)42-28-25(39)24(38)23(37)20(15-35)43-28/h2-8,13,20,22-25,28,32,35,37-39H,9-12,14-15H2,1H3,(H3,29,30)(H,31,40).

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

2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 602.65 g/mol, XLogP of -1.88, 11 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-carbamimidoylanilino)-N-[2-(4-methoxypiperazin-1-yl)-2-oxoethyl]-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 143758629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).