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

C41H55ClN4O9S — CID 158874600

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

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 158874600) has the molecular formula C41H55ClN4O9S and a molecular weight of 815.43 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 158874600
• Molecular Formula: C41H55ClN4O9S
• Molecular Weight: 815.43 g/mol
• Exact Mass: 814.34
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: Cc1c(Cl)ccc2c(O[C@@H]3C[C@H]4C(=O)C[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(OC(C)C)nc12
• InChI: InChI=1S/C41H55ClN4O9S/c1-24(2)53-34-20-33(28-15-16-29(42)25(3)35(28)44-34)54-27-19-31-32(47)22-41(37(49)45-56(51,52)40(7)17-18-40)21-26(41)13-11-9-8-10-12-14-30(36(48)46(31)23-27)43-38(50)55-39(4,5)6/h11,13,15-16,20,24,26-27,30-31H,8-10,12,14,17-19,21-23H2,1-7H3,(H,43,50)(H,45,49)/b13-11-/t26-,27-,30+,31+,41-/m1/s1
• InChIKey: JCGUKLGAKYHWPT-AZJUBHIBSA-N
• XLogP: 6.71
• TPSA: 170.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.43
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	2
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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 158874600) is tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is Cc1c(Cl)ccc2c(O[C@@H]3C[C@H]4C(=O)C[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(OC(C)C)nc12.

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

The InChIKey is JCGUKLGAKYHWPT-AZJUBHIBSA-N. The full InChI is InChI=1S/C41H55ClN4O9S/c1-24(2)53-34-20-33(28-15-16-29(42)25(3)35(28)44-34)54-27-19-31-32(47)22-41(37(49)45-56(51,52)40(7)17-18-40)21-26(41)13-11-9-8-10-12-14-30(36(48)46(31)23-27)43-38(50)55-39(4,5)6/h11,13,15-16,20,24,26-27,30-31H,8-10,12,14,17-19,21-23H2,1-7H3,(H,43,50)(H,45,49)/b13-11-/t26-,27-,30+,31+,41-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,14S,18R)-18-(7-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 815.43 g/mol, XLogP of 6.71, 8 rotatable bonds, 2 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-chloro-8-methyl-2-propan-2-yloxyquinolin-4-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 158874600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).