tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C71H93N9O17S3 — CID 161396620

About tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 161396620) has the molecular formula C71H93N9O17S3 and a molecular weight of 1440.77 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 161396620
• Molecular Formula: C71H93N9O17S3
• Molecular Weight: 1440.77 g/mol
• Exact Mass: 1439.59
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1
• InChI: InChI=1S/C37H49N5O9S2.C34H44N4O8S/c1-35(2,3)51-34(46)39-29-32(44)42-21-25(50-31-27-14-11-24(49-6)18-22(27)15-16-38-31)19-28(42)30(43)40-37(33(45)41-53(47,48)26-12-13-26)20-23(37)10-8-7-9-17-52-36(29,4)5;1-32(2,3)46-31(43)36-26-29(40)38-19-23(45-28-24-12-11-22(44-6)16-20(24)13-14-35-28)17-25(38)27(39)37-34(30(41)42)18-21(34)10-8-7-9-15-47-33(26,4)5/h8,10-11,14-16,18,23,25-26,28-29H,7,9,12-13,17,19-21H2,1-6H3,(H,39,46)(H,40,43)(H,41,45);8,10-14,16,21,23,25-26H,7,9,15,17-19H2,1-6H3,(H,36,43)(H,37,39)(H,41,42)/b2*10-8-/t23-,25-,28+,29-,37-;21-,23-,25+,26-,34-/m11/s1
• InChIKey: VTRLATWZTXPSNJ-KIWQITSNSA-N
• XLogP: 8.14
• TPSA: 338.72 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1440.77
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

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,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 161396620) is tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5/C=C\CCCSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)O)C[C@H]5/C=C\CCCSC(C)(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nccc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is VTRLATWZTXPSNJ-KIWQITSNSA-N. The full InChI is InChI=1S/C37H49N5O9S2.C34H44N4O8S/c1-35(2,3)51-34(46)39-29-32(44)42-21-25(50-31-27-14-11-24(49-6)18-22(27)15-16-38-31)19-28(42)30(43)40-37(33(45)41-53(47,48)26-12-13-26)20-23(37)10-8-7-9-17-52-36(29,4)5;1-32(2,3)46-31(43)36-26-29(40)38-19-23(45-28-24-12-11-22(44-6)16-20(24)13-14-35-28)17-25(38)27(39)37-34(30(41)42)18-21(34)10-8-7-9-15-47-33(26,4)5/h8,10-11,14-16,18,23,25-26,28-29H,7,9,12-13,17,19-21H2,1-6H3,(H,39,46)(H,40,43)(H,41,45);8,10-14,16,21,23,25-26H,7,9,15,17-19H2,1-6H3,(H,36,43)(H,37,39)(H,41,42)/b2*10-8-/t23-,25-,28+,29-,37-;21-,23-,25+,26-,34-/m11/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 1440.77 g/mol, XLogP of 8.14, 12 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate;(1S,4R,6S,7Z,14R,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13,13-dimethyl-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-12-thia-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 161396620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).