tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

C42H57N3O9S — CID 146737207

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 146737207) has the molecular formula C42H57N3O9S and a molecular weight of 780.00 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 146737207
• Molecular Formula: C42H57N3O9S
• Molecular Weight: 780.00 g/mol
• Exact Mass: 779.38
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: C=C1C=Cc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)ncc(OC)c2C1
• InChI: InChI=1S/C42H57N3O9S/c1-8-27-17-25(2)11-9-10-12-28-21-42(28,40(49)44-55(50,51)30-14-15-30)22-35(46)34-19-29(24-45(34)39(48)32(27)20-37(47)54-41(4,5)6)53-38-31-16-13-26(3)18-33(31)36(52-7)23-43-38/h10,12-13,16,23,25,27-30,32,34H,3,8-9,11,14-15,17-22,24H2,1-2,4-7H3,(H,44,49)/b12-10-/t25-,27-,28-,29-,32+,34+,42-/m1/s1
• InChIKey: RJMGJLIPJXOCNQ-YDLYJCJISA-N
• XLogP: 5.89
• TPSA: 158.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.00
LogP ≤ 5	5.89
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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 146737207) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is C=C1C=Cc2c(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CC[C@@H](C)C[C@@H](CC)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)ncc(OC)c2C1.

What is the InChIKey of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

The InChIKey is RJMGJLIPJXOCNQ-YDLYJCJISA-N. The full InChI is InChI=1S/C42H57N3O9S/c1-8-27-17-25(2)11-9-10-12-28-21-42(28,40(49)44-55(50,51)30-14-15-30)22-35(46)34-19-29(24-45(34)39(48)32(27)20-37(47)54-41(4,5)6)53-38-31-16-13-26(3)18-33(31)36(52-7)23-43-38/h10,12-13,16,23,25,27-30,32,34H,3,8-9,11,14-15,17-22,24H2,1-2,4-7H3,(H,44,49)/b12-10-/t25-,27-,28-,29-,32+,34+,42-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate?

tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 780.00 g/mol, XLogP of 5.89, 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,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(4-methoxy-6-methylidene-5H-isoquinolin-1-yl)oxy]-11-methyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 146737207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).