3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid

C39H36N2O8S2 — CID 118630880

About 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid

3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid (PubChem CID 118630880) has the molecular formula C39H36N2O8S2 and a molecular weight of 724.86 g/mol. Its IUPAC name is 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid
• PubChem CID: 118630880
• Molecular Formula: C39H36N2O8S2
• Molecular Weight: 724.86 g/mol
• Exact Mass: 724.19
• IUPAC Name: 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid
• SMILES: C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)N(CCCS(=O)(=O)O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1
• InChI: InChI=1S/C39H36N2O8S2/c1-28-12-20-35(21-13-28)50(45,46)27-29(2)38(43)32-16-18-33(19-17-32)39(44)40(23-7-25-51(47,48)49)24-22-37(42)41-26-34-10-4-3-8-30(34)14-15-31-9-5-6-11-36(31)41/h3-6,8-13,16-21H,2,7,22-27H2,1H3,(H,47,48,49)
• InChIKey: RAACUTZTSYBBOA-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 146.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.86
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid?

The IUPAC name of 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid (CID 118630880) is 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid.

What is the SMILES notation for 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid?

The canonical SMILES for 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid is C=C(CS(=O)(=O)c1ccc(C)cc1)C(=O)c1ccc(C(=O)N(CCCS(=O)(=O)O)CCC(=O)N2Cc3ccccc3C#Cc3ccccc32)cc1.

What is the InChIKey of 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid?

The InChIKey is RAACUTZTSYBBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N2O8S2/c1-28-12-20-35(21-13-28)50(45,46)27-29(2)38(43)32-16-18-33(19-17-32)39(44)40(23-7-25-51(47,48)49)24-22-37(42)41-26-34-10-4-3-8-30(34)14-15-31-9-5-6-11-36(31)41/h3-6,8-13,16-21H,2,7,22-27H2,1H3,(H,47,48,49).

What are the key properties of 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid?

3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid has a molecular weight of 724.86 g/mol, XLogP of 5.26, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-[4-[2-[(4-methylphenyl)sulfonylmethyl]prop-2-enoyl]benzoyl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 118630880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).