tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C44H60FN5O9S — CID 158401116

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158401116) has the molecular formula C44H60FN5O9S and a molecular weight of 854.05 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158401116
• Molecular Formula: C44H60FN5O9S
• Molecular Weight: 854.05 g/mol
• Exact Mass: 853.41
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)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(N3CCCC3)nc2c1
• InChI: InChI=1S/C44H60FN5O9S/c1-27-11-7-8-12-29-23-44(29,40(54)48-60(55,56)43(26-45)15-16-43)24-36(51)35-21-31(25-50(35)39(53)33(28(2)19-27)22-37(52)59-42(3,4)5)58-38-32-14-13-30(57-6)20-34(32)46-41(47-38)49-17-9-10-18-49/h8,12-14,20,27-29,31,33,35H,7,9-11,15-19,21-26H2,1-6H3,(H,48,54)/b12-8-/t27-,28-,29-,31-,33+,35+,44-/m1/s1
• InChIKey: UBVICOULVXVERD-DJIOVKMHSA-N
• XLogP: 5.86
• TPSA: 174.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	854.05
LogP ≤ 5	5.86
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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158401116) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6(CF)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(N3CCCC3)nc2c1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is UBVICOULVXVERD-DJIOVKMHSA-N. The full InChI is InChI=1S/C44H60FN5O9S/c1-27-11-7-8-12-29-23-44(29,40(54)48-60(55,56)43(26-45)15-16-43)24-36(51)35-21-31(25-50(35)39(53)33(28(2)19-27)22-37(52)59-42(3,4)5)58-38-32-14-13-30(57-6)20-34(32)46-41(47-38)49-17-9-10-18-49/h8,12-14,20,27-29,31,33,35H,7,9-11,15-19,21-26H2,1-6H3,(H,48,54)/b12-8-/t27-,28-,29-,31-,33+,35+,44-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-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,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 854.05 g/mol, XLogP of 5.86, 10 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,11R,13R,14S,18R)-4-[[1-(fluoromethyl)cyclopropyl]sulfonylcarbamoyl]-18-(7-methoxy-2-pyrrolidin-1-ylquinazolin-4-yl)oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158401116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).