tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate

C39H54N6O9S — CID 142505593

About tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate

tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate (PubChem CID 142505593) has the molecular formula C39H54N6O9S and a molecular weight of 782.96 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
• PubChem CID: 142505593
• Molecular Formula: C39H54N6O9S
• Molecular Weight: 782.96 g/mol
• Exact Mass: 782.37
• IUPAC Name: tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate
• SMILES: CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C=C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(O)N2C1
• InChI: InChI=1S/C39H54N6O9S/c1-7-27-33(41-30-21-25(52-6)15-16-28(30)40-27)53-26-22-31-32(46)43-39(35(48)44-55(50,51)38(5)19-20-38)18-17-24(39)13-11-9-8-10-12-14-29(34(47)45(31)23-26)42-36(49)54-37(2,3)4/h11,13,15-18,21,24,26,29,31,34,47H,7-10,12,14,19-20,22-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b13-11-/t24-,26-,29+,31+,34?,39-/m1/s1
• InChIKey: WHWYEOGGKLKLSD-WTGFFVGISA-N
• XLogP: 3.79
• TPSA: 198.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.96
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	4
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 N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate (CID 142505593) is tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate is CCc1nc2ccc(OC)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C=C[C@H]3/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(O)N2C1.

What is the InChIKey of tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

The InChIKey is WHWYEOGGKLKLSD-WTGFFVGISA-N. The full InChI is InChI=1S/C39H54N6O9S/c1-7-27-33(41-30-21-25(52-6)15-16-28(30)40-27)53-26-22-31-32(46)43-39(35(48)44-55(50,51)38(5)19-20-38)18-17-24(39)13-11-9-8-10-12-14-29(34(47)45(31)23-26)42-36(49)54-37(2,3)4/h11,13,15-18,21,24,26,29,31,34,47H,7-10,12,14,19-20,22-23H2,1-6H3,(H,42,49)(H,43,46)(H,44,48)/b13-11-/t24-,26-,29+,31+,34?,39-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate?

tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate has a molecular weight of 782.96 g/mol, XLogP of 3.79, 8 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,7R,8Z,15S,19R)-19-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-16-hydroxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2-oxo-3,17-diazatricyclo[15.3.0.04,7]icosa-5,8-dien-15-yl]carbamate is sourced from PubChem (CID 142505593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).