N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide

C58H30N4O6 — CID 57357056

About N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide

N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide (PubChem CID 57357056) has the molecular formula C58H30N4O6 and a molecular weight of 878.90 g/mol. Its IUPAC name is N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide.

Molecular Properties

• Compound Name: N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide
• PubChem CID: 57357056
• Molecular Formula: C58H30N4O6
• Molecular Weight: 878.90 g/mol
• Exact Mass: 878.22
• IUPAC Name: N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide
• SMILES: O=C(Nc1cc2c([nH]c3cc4c(cc32)-c2cc3c5cc(NC(=O)c6ccccc6)c6c(c5[nH]c3c3cccc-4c23)C(=O)c2ccccc2C6=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1
• InChI: InChI=1S/C58H30N4O6/c63-53-30-16-7-9-18-32(30)55(65)48-46(53)43(60-57(67)27-12-3-1-4-13-27)25-40-37-22-35-36(24-42(37)59-51(40)48)29-20-11-21-34-45(29)38(35)23-39-41-26-44(61-58(68)28-14-5-2-6-15-28)47-49(52(41)62-50(34)39)56(66)33-19-10-8-17-31(33)54(47)64/h1-26,59,62H,(H,60,67)(H,61,68)
• InChIKey: ZAFIQEQELBZEOE-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 158.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.90
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide?

The IUPAC name of N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide (CID 57357056) is N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide.

What is the SMILES notation for N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide?

The canonical SMILES for N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide is O=C(Nc1cc2c([nH]c3cc4c(cc32)-c2cc3c5cc(NC(=O)c6ccccc6)c6c(c5[nH]c3c3cccc-4c23)C(=O)c2ccccc2C6=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.

What is the InChIKey of N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide?

The InChIKey is ZAFIQEQELBZEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4O6/c63-53-30-16-7-9-18-32(30)55(65)48-46(53)43(60-57(67)27-12-3-1-4-13-27)25-40-37-22-35-36(24-42(37)59-51(40)48)29-20-11-21-34-45(29)38(35)23-39-41-26-44(61-58(68)28-14-5-2-6-15-28)47-49(52(41)62-50(34)39)56(66)33-19-10-8-17-31(33)54(47)64/h1-26,59,62H,(H,60,67)(H,61,68).

What are the key properties of N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide?

N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide has a molecular weight of 878.90 g/mol, XLogP of 11.81, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-benzamido-8,15,31,38-tetraoxo-18,28-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.027,43.029,42.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26,29,32,34,36,39,41,43-icosaen-40-yl)benzamide is sourced from PubChem (CID 57357056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).