tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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

C43H57N7O9S — CID 118430296

About tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 118430296) has the molecular formula C43H57N7O9S and a molecular weight of 848.04 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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: 118430296
• Molecular Formula: C43H57N7O9S
• Molecular Weight: 848.04 g/mol
• Exact Mass: 847.39
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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(-n4cccn4)nc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C43H57N7O9S/c1-8-27-20-26(2)12-9-10-13-28-24-43(28,39(53)48-60(55,56)42(6)16-17-42)47-37(51)33-22-30(25-49(33)38(52)36(27)46-40(54)59-41(3,4)5)58-34-23-35(50-19-11-18-44-50)45-32-21-29(57-7)14-15-31(32)34/h10-11,13-15,18-19,21,23,26-28,30,33,36H,8-9,12,16-17,20,22,24-25H2,1-7H3,(H,46,54)(H,47,51)(H,48,53)/b13-10-/t26-,27-,28-,30-,33+,36+,43-/m1/s1
• InChIKey: DPPGUADVEIFIKD-IZMQUZCHSA-N
• XLogP: 4.95
• TPSA: 200.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.04
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	3
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 N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 118430296) is tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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(-n4cccn4)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-(7-methoxy-2-pyrazol-1-ylquinolin-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 DPPGUADVEIFIKD-IZMQUZCHSA-N. The full InChI is InChI=1S/C43H57N7O9S/c1-8-27-20-26(2)12-9-10-13-28-24-43(28,39(53)48-60(55,56)42(6)16-17-42)47-37(51)33-22-30(25-49(33)38(52)36(27)46-40(54)59-41(3,4)5)58-34-23-35(50-19-11-18-44-50)45-32-21-29(57-7)14-15-31(32)34/h10-11,13-15,18-19,21,23,26-28,30,33,36H,8-9,12,16-17,20,22,24-25H2,1-7H3,(H,46,54)(H,47,51)(H,48,53)/b13-10-/t26-,27-,28-,30-,33+,36+,43-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-13-ethyl-18-(7-methoxy-2-pyrazol-1-ylquinolin-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-(7-methoxy-2-pyrazol-1-ylquinolin-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 848.04 g/mol, XLogP of 4.95, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-(7-methoxy-2-pyrazol-1-ylquinolin-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 118430296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).