N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide

C58H30N4O6 — CID 90659631

About N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide

N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide (PubChem CID 90659631) has the molecular formula C58H30N4O6 and a molecular weight of 878.90 g/mol. Its IUPAC name is N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide.

Molecular Properties

• Compound Name: N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide
• PubChem CID: 90659631
• Molecular Formula: C58H30N4O6
• Molecular Weight: 878.90 g/mol
• Exact Mass: 878.22
• IUPAC Name: N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide
• SMILES: O=C(Nc1cc2c([nH]c3c4cccc5c4c(cc23)-c2ccc3[nH]c4c6c(c(NC(=O)c7ccccc7)cc4c3c2-5)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)41(60-57(67)27-12-3-1-4-13-27)25-38-37-24-36-29-22-23-40-45(44(29)34-20-11-21-35(43(34)36)50(37)62-51(38)48)39-26-42(61-58(68)28-14-5-2-6-15-28)47-49(52(39)59-40)56(66)33-19-10-8-17-31(33)54(47)64/h1-26,59,62H,(H,60,67)(H,61,68)
• InChIKey: XLPBLBPWQZVDGU-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-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide?

The IUPAC name of N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide (CID 90659631) is N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide.

What is the SMILES notation for N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide?

The canonical SMILES for N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide is O=C(Nc1cc2c([nH]c3c4cccc5c4c(cc23)-c2ccc3[nH]c4c6c(c(NC(=O)c7ccccc7)cc4c3c2-5)C(=O)c2ccccc2C6=O)c2c1C(=O)c1ccccc1C2=O)c1ccccc1.

What is the InChIKey of N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide?

The InChIKey is XLPBLBPWQZVDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H30N4O6/c63-53-30-16-7-9-18-32(30)55(65)48-46(53)41(60-57(67)27-12-3-1-4-13-27)25-38-37-24-36-29-22-23-40-45(44(29)34-20-11-21-35(43(34)36)50(37)62-51(38)48)39-26-42(61-58(68)28-14-5-2-6-15-28)47-49(52(39)59-40)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-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide?

N-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-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-(29-benzamido-8,15,31,38-tetraoxo-18,41-diazadodecacyclo[22.21.1.03,19.04,17.07,16.09,14.020,46.025,45.026,42.027,40.030,39.032,37]hexatetraconta-1(46),2,4,6,9,11,13,16,19,21,23,25(45),26(42),27,29,32,34,36,39,43-icosaen-6-yl)benzamide is sourced from PubChem (CID 90659631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).