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

C28H40N4O8 — CID 12074256

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

N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (PubChem CID 12074256) has the molecular formula C28H40N4O8 and a molecular weight of 560.65 g/mol. Its IUPAC name is N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• PubChem CID: 12074256
• Molecular Formula: C28H40N4O8
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.28
• IUPAC Name: N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
• SMILES: [H]/N=C(\N)c1cccc(NC(C(=O)NCCCOCCCC)c2ccccc2OC2OC(CO)C(O)C(O)C2O)c1
• InChI: InChI=1S/C28H40N4O8/c1-2-3-13-38-14-7-12-31-27(37)22(32-18-9-6-8-17(15-18)26(29)30)19-10-4-5-11-20(19)39-28-25(36)24(35)23(34)21(16-33)40-28/h4-6,8-11,15,21-25,28,32-36H,2-3,7,12-14,16H2,1H3,(H3,29,30)(H,31,37)
• InChIKey: OHVQJSTYFGWZDN-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 199.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide (CID 12074256) is N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide.

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

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

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

The InChIKey is OHVQJSTYFGWZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O8/c1-2-3-13-38-14-7-12-31-27(37)22(32-18-9-6-8-17(15-18)26(29)30)19-10-4-5-11-20(19)39-28-25(36)24(35)23(34)21(16-33)40-28/h4-6,8-11,15,21-25,28,32-36H,2-3,7,12-14,16H2,1H3,(H3,29,30)(H,31,37).

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

N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide has a molecular weight of 560.65 g/mol, XLogP of 0.63, 15 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-butoxypropyl)-2-(3-carbamimidoylanilino)-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide is sourced from PubChem (CID 12074256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).