tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C45H60ClN3O9S — CID 159264427

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 159264427) has the molecular formula C45H60ClN3O9S and a molecular weight of 854.51 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 159264427
• Molecular Formula: C45H60ClN3O9S
• Molecular Weight: 854.51 g/mol
• Exact Mass: 853.37
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)Oc1ccc(-c2cc(Cl)cc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1
• InChI: InChI=1S/C45H60ClN3O9S/c1-27(2)56-33-15-13-30(14-16-33)36-20-32(46)21-39(47-36)57-34-22-37-38(50)25-45(42(53)48-59(54,55)44(8)17-18-44)24-31(45)12-10-9-11-28(3)19-29(4)35(41(52)49(37)26-34)23-40(51)58-43(5,6)7/h10,12-16,20-21,27-29,31,34-35,37H,9,11,17-19,22-26H2,1-8H3,(H,48,53)/b12-10-/t28-,29+,31+,34+,35-,37-,45+/m0/s1
• InChIKey: NDSVTGTWZCXWPP-SISYJZELSA-N
• XLogP: 7.86
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.51
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 159264427) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-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)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)Oc1ccc(-c2cc(Cl)cc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)n2)cc1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is NDSVTGTWZCXWPP-SISYJZELSA-N. The full InChI is InChI=1S/C45H60ClN3O9S/c1-27(2)56-33-15-13-30(14-16-33)36-20-32(46)21-39(47-36)57-34-22-37-38(50)25-45(42(53)48-59(54,55)44(8)17-18-44)24-31(45)12-10-9-11-28(3)19-29(4)35(41(52)49(37)26-34)23-40(51)58-43(5,6)7/h10,12-16,20-21,27-29,31,34-35,37H,9,11,17-19,22-26H2,1-8H3,(H,48,53)/b12-10-/t28-,29+,31+,34+,35-,37-,45+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 854.51 g/mol, XLogP of 7.86, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-[[4-chloro-6-(4-propan-2-yloxyphenyl)-2-pyridinyl]oxy]-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 159264427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).