tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C40H55N5O10S — CID 78324322

About tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 78324322) has the molecular formula C40H55N5O10S and a molecular weight of 797.97 g/mol. Its IUPAC name is tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 78324322
• Molecular Formula: C40H55N5O10S
• Molecular Weight: 797.97 g/mol
• Exact Mass: 797.37
• IUPAC Name: tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: COC[C@@H]1C[C@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H55N5O10S/c1-24-10-8-9-11-27-21-40(27,36(48)44-56(50,51)39(5)15-16-39)43-33(46)31-20-29(54-34-30-13-12-28(53-7)19-25(30)14-17-41-34)22-45(31)35(47)32(26(18-24)23-52-6)42-37(49)55-38(2,3)4/h9,11-14,17,19,24,26-27,29,31-32H,8,10,15-16,18,20-23H2,1-7H3,(H,42,49)(H,43,46)(H,44,48)/b11-9-/t24-,26+,27+,29-,31+,32+,40+/m1/s1
• InChIKey: NSHFTJNUGRRBDB-CMGQFHBLSA-N
• XLogP: 4.00
• TPSA: 191.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.97
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 78324322) is tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is COC[C@@H]1C[C@H](C)CC/C=C\[C@H]2C[C@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nccc4cc(OC)ccc34)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is NSHFTJNUGRRBDB-CMGQFHBLSA-N. The full InChI is InChI=1S/C40H55N5O10S/c1-24-10-8-9-11-27-21-40(27,36(48)44-56(50,51)39(5)15-16-39)43-33(46)31-20-29(54-34-30-13-12-28(53-7)19-25(30)14-17-41-34)22-45(31)35(47)32(26(18-24)23-52-6)42-37(49)55-38(2,3)4/h9,11-14,17,19,24,26-27,29,31-32H,8,10,15-16,18,20-23H2,1-7H3,(H,42,49)(H,43,46)(H,44,48)/b11-9-/t24-,26+,27+,29-,31+,32+,40+/m1/s1.

What are the key properties of tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 797.97 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4S,6R,7Z,11R,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 78324322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).