4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

C47H43N7O7S — CID 137138537

About 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid

4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (PubChem CID 137138537) has the molecular formula C47H43N7O7S and a molecular weight of 849.97 g/mol. Its IUPAC name is 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

Molecular Properties

• Compound Name: 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• PubChem CID: 137138537
• Molecular Formula: C47H43N7O7S
• Molecular Weight: 849.97 g/mol
• Exact Mass: 849.29
• IUPAC Name: 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
• SMILES: Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Nc5nc(Nc6c(C(C)(C)C)cccc6C(C)(C)C)nc(=O)[nH]5)c4)ccc31)C(=O)c1ccccc1-2
• InChI: InChI=1S/C47H43N7O7S/c1-46(2,3)29-18-13-19-30(47(4,5)6)39(29)50-44-51-43(52-45(58)53-44)49-32-24-26(20-23-34(32)62(59,60)61)48-31-21-22-33-37-35(27-16-11-12-17-28(27)41(56)36(31)37)38(42(57)54(33)7)40(55)25-14-9-8-10-15-25/h8-24,48H,1-7H3,(H,59,60,61)(H3,49,50,51,52,53,58)
• InChIKey: UPVJHRPBEHGREN-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 205.24 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.97
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The IUPAC name of 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid (CID 137138537) is 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid.

What is the SMILES notation for 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The canonical SMILES for 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is Cn1c(=O)c(C(=O)c2ccccc2)c2c3c(c(Nc4ccc(S(=O)(=O)O)c(Nc5nc(Nc6c(C(C)(C)C)cccc6C(C)(C)C)nc(=O)[nH]5)c4)ccc31)C(=O)c1ccccc1-2.

What is the InChIKey of 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

The InChIKey is UPVJHRPBEHGREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N7O7S/c1-46(2,3)29-18-13-19-30(47(4,5)6)39(29)50-44-51-43(52-45(58)53-44)49-32-24-26(20-23-34(32)62(59,60)61)48-31-21-22-33-37-35(27-16-11-12-17-28(27)41(56)36(31)37)38(42(57)54(33)7)40(55)25-14-9-8-10-15-25/h8-24,48H,1-7H3,(H,59,60,61)(H3,49,50,51,52,53,58).

What are the key properties of 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid?

4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid has a molecular weight of 849.97 g/mol, XLogP of 8.53, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(16-benzoyl-14-methyl-8,15-dioxo-14-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17)-heptaen-10-yl)amino]-2-[[4-(2,6-ditert-butylanilino)-6-oxo-1H-1,3,5-triazin-2-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 137138537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).