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

C48H59N3O11S — CID 158914016

About tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (PubChem CID 158914016) has the molecular formula C48H59N3O11S and a molecular weight of 886.08 g/mol. Its IUPAC name is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• PubChem CID: 158914016
• Molecular Formula: C48H59N3O11S
• Molecular Weight: 886.08 g/mol
• Exact Mass: 885.39
• IUPAC Name: tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate
• SMILES: COc1ccc2c(OC3C[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](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc4c(c3)OCCO4)cc2c1
• InChI: InChI=1S/C48H59N3O11S/c1-28-9-7-8-10-32-25-48(32,46(55)50-63(56,57)35-13-14-35)26-40(52)39-23-34(27-51(39)45(54)37(29(2)19-28)24-43(53)62-47(3,4)5)61-44-36-15-12-33(58-6)20-31(36)21-38(49-44)30-11-16-41-42(22-30)60-18-17-59-41/h8,10-12,15-16,20-22,28-29,32,34-35,37,39H,7,9,13-14,17-19,23-27H2,1-6H3,(H,50,55)/b10-8-/t28-,29-,32-,34?,37+,39+,48-/m1/s1
• InChIKey: FOVYKJJKLJMKKG-MBDOXEOWSA-N
• XLogP: 6.96
• TPSA: 176.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.08
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	1
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 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate (CID 158914016) is tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is COc1ccc2c(OC3C[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](C)[C@H](CC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc4c(c3)OCCO4)cc2c1.

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

The InChIKey is FOVYKJJKLJMKKG-MBDOXEOWSA-N. The full InChI is InChI=1S/C48H59N3O11S/c1-28-9-7-8-10-32-25-48(32,46(55)50-63(56,57)35-13-14-35)26-40(52)39-23-34(27-51(39)45(54)37(29(2)19-28)24-43(53)62-47(3,4)5)61-44-36-15-12-33(58-6)20-31(36)21-38(49-44)30-11-16-41-42(22-30)60-18-17-59-41/h8,10-12,15-16,20-22,28-29,32,34-35,37,39H,7,9,13-14,17-19,23-27H2,1-6H3,(H,50,55)/b10-8-/t28-,29-,32-,34?,37+,39+,48-/m1/s1.

What are the key properties of tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-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,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate has a molecular weight of 886.08 g/mol, XLogP of 6.96, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(1S,4R,6S,7Z,11R,13R,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-methoxyisoquinolin-1-yl]oxy-11,13-dimethyl-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]acetate is sourced from PubChem (CID 158914016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).