tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C41H57N5O9S — CID 56967980

About tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 56967980) has the molecular formula C41H57N5O9S and a molecular weight of 796.00 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 56967980
• Molecular Formula: C41H57N5O9S
• Molecular Weight: 796.00 g/mol
• Exact Mass: 795.39
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(C(C)C)nc2c1C
• InChI: InChI=1S/C41H57N5O9S/c1-24(2)30-21-33(28-16-17-32(53-8)25(3)34(28)42-30)54-27-20-31-35(47)44-41(37(49)45-56(51,52)40(7)18-19-40)22-26(41)14-12-10-9-11-13-15-29(36(48)46(31)23-27)43-38(50)55-39(4,5)6/h12,14,16-17,21,24,26-27,29,31H,9-11,13,15,18-20,22-23H2,1-8H3,(H,43,50)(H,44,47)(H,45,49)/b14-12-/t26-,27-,29+,31+,41-/m1/s1
• InChIKey: DIBKTYIIZNTJTH-ZMXAGFGRSA-N
• XLogP: 5.31
• TPSA: 182.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.00
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 56967980) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)cc(C(C)C)nc2c1C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is DIBKTYIIZNTJTH-ZMXAGFGRSA-N. The full InChI is InChI=1S/C41H57N5O9S/c1-24(2)30-21-33(28-16-17-32(53-8)25(3)34(28)42-30)54-27-20-31-35(47)44-41(37(49)45-56(51,52)40(7)18-19-40)22-26(41)14-12-10-9-11-13-15-29(36(48)46(31)23-27)43-38(50)55-39(4,5)6/h12,14,16-17,21,24,26-27,29,31H,9-11,13,15,18-20,22-23H2,1-8H3,(H,43,50)(H,44,47)(H,45,49)/b14-12-/t26-,27-,29+,31+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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 796.00 g/mol, XLogP of 5.31, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-methoxy-8-methyl-2-propan-2-ylquinolin-4-yl)oxy-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 56967980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).