tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C43H56N6O10S — CID 90115754

About tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 90115754) has the molecular formula C43H56N6O10S and a molecular weight of 849.02 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 90115754
• Molecular Formula: C43H56N6O10S
• Molecular Weight: 849.02 g/mol
• Exact Mass: 848.38
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(-c4cnco4)c4cc(OC)ccc34)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C43H56N6O10S/c1-8-26-17-25(2)11-9-10-12-27-20-43(27,39(52)47-60(55,56)42(6)15-16-42)46-36(50)33-19-29(23-48(33)38(51)35(26)49(40(53)54)41(3,4)5)59-37-30-14-13-28(57-7)18-31(30)32(21-45-37)34-22-44-24-58-34/h10,12-14,18,21-22,24-27,29,33,35H,8-9,11,15-17,19-20,23H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b12-10-/t25-,26-,27-,29-,33+,35+,43-/m1/s1
• InChIKey: RZJOSYWOCLUXJB-WWQIAUBPSA-N
• XLogP: 5.67
• TPSA: 210.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	849.02
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 90115754) is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC[C@@H]1C[C@H](C)CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3ncc(-c4cnco4)c4cc(OC)ccc34)CN2C(=O)[C@H]1N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is RZJOSYWOCLUXJB-WWQIAUBPSA-N. The full InChI is InChI=1S/C43H56N6O10S/c1-8-26-17-25(2)11-9-10-12-27-20-43(27,39(52)47-60(55,56)42(6)15-16-42)46-36(50)33-19-29(23-48(33)38(51)35(26)49(40(53)54)41(3,4)5)59-37-30-14-13-28(57-7)18-31(30)32(21-45-37)34-22-44-24-58-34/h10,12-14,18,21-22,24-27,29,33,35H,8-9,11,15-17,19-20,23H2,1-7H3,(H,46,50)(H,47,52)(H,53,54)/b12-10-/t25-,26-,27-,29-,33+,35+,43-/m1/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 849.02 g/mol, XLogP of 5.67, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[6-methoxy-4-(1,3-oxazol-5-yl)isoquinolin-1-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 90115754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).