tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C98H128N8O20S2 — CID 159751316

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 159751316) has the molecular formula C98H128N8O20S2 and a molecular weight of 1802.27 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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: 159751316
• Molecular Formula: C98H128N8O20S2
• Molecular Weight: 1802.27 g/mol
• Exact Mass: 1800.87
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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: COc1ccc2c(OC3C[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)nc(-c3ccc(OC(C)C)nc3)cc2c1.COc1ccc2c(OC3C[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)nc(-c3ccc(OC(C)C)nc3)cc2c1
• InChI: InChI=1S/2C49H64N4O10S/c2*1-29(2)61-42-17-14-32(27-50-42)39-22-33-21-35(60-9)15-16-37(33)44(51-39)62-36-23-40-41(54)26-49(46(57)52-64(58,59)48(8)18-19-48)25-34(49)13-11-10-12-30(3)20-31(4)38(45(56)53(40)28-36)24-43(55)63-47(5,6)7/h2*11,13-17,21-22,27,29-31,34,36,38,40H,10,12,18-20,23-26,28H2,1-9H3,(H,52,57)/b2*13-11-/t30-,31+,34+,36?,38-,40-,49+;30-,31-,34-,36?,38+,40+,49-/m01/s1
• InChIKey: NDRNYTUPFYCCPG-KGNDHDIASA-N
• XLogP: 15.53
• TPSA: 360.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1802.27
LogP ≤ 5	15.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	24

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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 159751316) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 COc1ccc2c(OC3C[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)nc(-c3ccc(OC(C)C)nc3)cc2c1.COc1ccc2c(OC3C[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)nc(-c3ccc(OC(C)C)nc3)cc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 NDRNYTUPFYCCPG-KGNDHDIASA-N. The full InChI is InChI=1S/2C49H64N4O10S/c2*1-29(2)61-42-17-14-32(27-50-42)39-22-33-21-35(60-9)15-16-37(33)44(51-39)62-36-23-40-41(54)26-49(46(57)52-64(58,59)48(8)18-19-48)25-34(49)13-11-10-12-30(3)20-31(4)38(45(56)53(40)28-36)24-43(55)63-47(5,6)7/h2*11,13-17,21-22,27,29-31,34,36,38,40H,10,12,18-20,23-26,28H2,1-9H3,(H,52,57)/b2*13-11-/t30-,31+,34+,36?,38-,40-,49+;30-,31-,34-,36?,38+,40+,49-/m01/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 1802.27 g/mol, XLogP of 15.53, 22 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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,11R,13R,14S)-18-[6-methoxy-3-(6-propan-2-yloxy-3-pyridinyl)isoquinolin-1-yl]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 159751316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).