tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H56ClN3O9S — CID 160865715

About tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 160865715) has the molecular formula C42H56ClN3O9S and a molecular weight of 814.44 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 160865715
• Molecular Formula: C42H56ClN3O9S
• Molecular Weight: 814.44 g/mol
• Exact Mass: 813.34
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: CC(C)Oc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)n1
• InChI: InChI=1S/C42H56ClN3O9S/c1-24(2)53-36-19-32-30(13-10-14-33(32)43)38(44-36)54-28-18-34-35(47)22-42(40(50)45-56(51,52)29-15-16-29)21-27(42)12-9-8-11-25(3)17-26(4)31(39(49)46(34)23-28)20-37(48)55-41(5,6)7/h9-10,12-14,19,24-29,31,34H,8,11,15-18,20-23H2,1-7H3,(H,45,50)/b12-9-/t25-,26+,27+,28+,31-,34-,42+/m0/s1
• InChIKey: RHKAUMZGGRCEIN-XKEAWLGPSA-N
• XLogP: 6.96
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.44
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
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 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 160865715) is tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is CC(C)Oc1cc2c(Cl)cccc2c(O[C@@H]2C[C@H]3C(=O)C[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@H](C)C[C@@H](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N3C2)n1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is RHKAUMZGGRCEIN-XKEAWLGPSA-N. The full InChI is InChI=1S/C42H56ClN3O9S/c1-24(2)53-36-19-32-30(13-10-14-33(32)43)38(44-36)54-28-18-34-35(47)22-42(40(50)45-56(51,52)29-15-16-29)21-27(42)12-9-8-11-25(3)17-26(4)31(39(49)46(34)23-28)20-37(48)55-41(5,6)7/h9-10,12-14,19,24-29,31,34H,8,11,15-18,20-23H2,1-7H3,(H,45,50)/b12-9-/t25-,26+,27+,28+,31-,34-,42+/m0/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-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,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 814.44 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(5-chloro-3-propan-2-yloxyisoquinolin-1-yl)oxy-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 160865715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).