tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C40H52N6O8S — CID 159172166

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159172166) has the molecular formula C40H52N6O8S and a molecular weight of 776.96 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159172166
• Molecular Formula: C40H52N6O8S
• Molecular Weight: 776.96 g/mol
• Exact Mass: 776.36
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4nncn4c4ccccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C40H52N6O8S/c1-24-11-7-8-12-26-20-40(26,36(50)44-55(51,52)39(6)15-16-39)21-32(47)31-18-27(53-34-28-13-9-10-14-30(28)46-23-41-43-37(46)42-34)22-45(31)35(49)29(25(2)17-24)19-33(48)54-38(3,4)5/h8-10,12-14,23-27,29,31H,7,11,15-22H2,1-6H3,(H,44,50)/b12-8-/t24-,25+,26+,27+,29-,31-,40+/m0/s1
• InChIKey: JWURECCCTXHXLW-GMBBCXSWSA-N
• XLogP: 4.95
• TPSA: 179.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.96
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The IUPAC name of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159172166) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The canonical SMILES for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C[C@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)CC(=O)[C@@H]2C[C@@H](Oc3nc4nncn4c4ccccc34)CN2C(=O)[C@@H](CC(=O)OC(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is JWURECCCTXHXLW-GMBBCXSWSA-N. The full InChI is InChI=1S/C40H52N6O8S/c1-24-11-7-8-12-26-20-40(26,36(50)44-55(51,52)39(6)15-16-39)21-32(47)31-18-27(53-34-28-13-9-10-14-30(28)46-23-41-43-37(46)42-34)22-45(31)35(49)29(25(2)17-24)19-33(48)54-38(3,4)5/h8-10,12-14,23-27,29,31H,7,11,15-22H2,1-6H3,(H,44,50)/b12-8-/t24-,25+,26+,27+,29-,31-,40+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 776.96 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-([1,2,4]triazolo[4,3-a]quinazolin-5-yloxy)-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159172166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).