tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C49H64FN5O10S — CID 89182364

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 89182364) has the molecular formula C49H64FN5O10S and a molecular weight of 934.14 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 89182364
• Molecular Formula: C49H64FN5O10S
• Molecular Weight: 934.14 g/mol
• Exact Mass: 933.44
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• 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](Oc3cc(-c4ccc(OC(C)C)c(F)c4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C49H64FN5O10S/c1-10-30-21-29(4)13-11-12-14-32-26-49(32,45(58)54-66(60,61)48(8)19-20-48)53-43(56)39-24-34(27-55(39)44(57)42(30)52-46(59)65-47(5,6)7)64-41-25-37(51-38-23-33(62-9)16-17-35(38)41)31-15-18-40(36(50)22-31)63-28(2)3/h12,14-18,22-23,25,28-30,32,34,39,42H,10-11,13,19-21,24,26-27H2,1-9H3,(H,52,59)(H,53,56)(H,54,58)/b14-12-/t29-,30-,32-,34-,39+,42+,49-/m1/s1
• InChIKey: LOODEUXFMAMDEH-CJDHYSRDSA-N
• XLogP: 7.35
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.14
LogP ≤ 5	7.35
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 N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 89182364) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate 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](Oc3cc(-c4ccc(OC(C)C)c(F)c4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is LOODEUXFMAMDEH-CJDHYSRDSA-N. The full InChI is InChI=1S/C49H64FN5O10S/c1-10-30-21-29(4)13-11-12-14-32-26-49(32,45(58)54-66(60,61)48(8)19-20-48)53-43(56)39-24-34(27-55(39)44(57)42(30)52-46(59)65-47(5,6)7)64-41-25-37(51-38-23-33(62-9)16-17-35(38)41)31-15-18-40(36(50)22-31)63-28(2)3/h12,14-18,22-23,25,28-30,32,34,39,42H,10-11,13,19-21,24,26-27H2,1-9H3,(H,52,59)(H,53,56)(H,54,58)/b14-12-/t29-,30-,32-,34-,39+,42+,49-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 934.14 g/mol, XLogP of 7.35, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-[2-(3-fluoro-4-propan-2-yloxyphenyl)-7-methoxyquinolin-4-yl]oxy-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 89182364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).