N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide

C60H86N4O22 — CID 59289160

About N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide

N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide (PubChem CID 59289160) has the molecular formula C60H86N4O22 and a molecular weight of 1215.35 g/mol. Its IUPAC name is N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide.

Molecular Properties

• Compound Name: N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide
• PubChem CID: 59289160
• Molecular Formula: C60H86N4O22
• Molecular Weight: 1215.35 g/mol
• Exact Mass: 1214.57
• IUPAC Name: N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide
• SMILES: COCCOCCOCCOc1cc(CNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc(OCCOCCOCCOC)c1OCCOCCOCCOC
• InChI: InChI=1S/C60H86N4O22/c1-75-22-25-78-28-31-81-34-37-84-50-40-43(41-51(85-38-35-82-32-29-79-26-23-76-2)55(50)86-39-36-83-33-30-80-27-24-77-3)42-64-59(74)60(16-7-19-61-56(71)44-10-4-13-47(65)52(44)68,17-8-20-62-57(72)45-11-5-14-48(66)53(45)69)18-9-21-63-58(73)46-12-6-15-49(67)54(46)70/h4-6,10-15,40-41,65-70H,7-9,16-39,42H2,1-3H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)
• InChIKey: MCROBDAKEIRBRG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 348.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 48
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1215.35
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide?

The IUPAC name of N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide (CID 59289160) is N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide.

What is the SMILES notation for N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide?

The canonical SMILES for N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide is COCCOCCOCCOc1cc(CNC(=O)C(CCCNC(=O)c2cccc(O)c2O)(CCCNC(=O)c2cccc(O)c2O)CCCNC(=O)c2cccc(O)c2O)cc(OCCOCCOCCOC)c1OCCOCCOCCOC.

What is the InChIKey of N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide?

The InChIKey is MCROBDAKEIRBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H86N4O22/c1-75-22-25-78-28-31-81-34-37-84-50-40-43(41-51(85-38-35-82-32-29-79-26-23-76-2)55(50)86-39-36-83-33-30-80-27-24-77-3)42-64-59(74)60(16-7-19-61-56(71)44-10-4-13-47(65)52(44)68,17-8-20-62-57(72)45-11-5-14-48(66)53(45)69)18-9-21-63-58(73)46-12-6-15-49(67)54(46)70/h4-6,10-15,40-41,65-70H,7-9,16-39,42H2,1-3H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74).

What are the key properties of N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide?

N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide has a molecular weight of 1215.35 g/mol, XLogP of 4.33, 48 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[(2,3-dihydroxybenzoyl)amino]-4-[3-[(2,3-dihydroxybenzoyl)amino]propyl]-4-[[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methylcarbamoyl]heptyl]-2,3-dihydroxybenzamide is sourced from PubChem (CID 59289160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).