tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C43H60N6O10S — CID 122614257

About tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 122614257) has the molecular formula C43H60N6O10S and a molecular weight of 853.05 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 122614257
• Molecular Formula: C43H60N6O10S
• Molecular Weight: 853.05 g/mol
• Exact Mass: 852.41
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1
• InChI: InChI=1S/C43H60N6O10S/c1-26-10-8-9-11-29-24-43(29,39(52)46-60(55,56)42(6)14-15-42)45-36(50)33-23-31(25-48(33)38(51)35(27(2)20-26)49(40(53)54)41(3,4)5)59-37-32-13-12-30(57-7)21-28(32)22-34(44-37)47-16-18-58-19-17-47/h9,11-13,21-22,26-27,29,31,33,35H,8,10,14-20,23-25H2,1-7H3,(H,45,50)(H,46,52)(H,53,54)/b11-9-/t26-,27+,29+,31+,33-,35-,43+/m0/s1
• InChIKey: YTJMNHKTEYLKDL-SUAPIZIXSA-N
• XLogP: 4.46
• TPSA: 197.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.05
LogP ≤ 5	4.46
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-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 122614257) is tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6(C)CC6)C[C@H]5/C=C\CC[C@H](C)C[C@@H](C)[C@H](N(C(=O)O)C(C)(C)C)C(=O)N4C3)nc(N3CCOCC3)cc2c1.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is YTJMNHKTEYLKDL-SUAPIZIXSA-N. The full InChI is InChI=1S/C43H60N6O10S/c1-26-10-8-9-11-29-24-43(29,39(52)46-60(55,56)42(6)14-15-42)45-36(50)33-23-31(25-48(33)38(51)35(27(2)20-26)49(40(53)54)41(3,4)5)59-37-32-13-12-30(57-7)21-28(32)22-34(44-37)47-16-18-58-19-17-47/h9,11-13,21-22,26-27,29,31,33,35H,8,10,14-20,23-25H2,1-7H3,(H,45,50)(H,46,52)(H,53,54)/b11-9-/t26-,27+,29+,31+,33-,35-,43+/m0/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 853.05 g/mol, XLogP of 4.46, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11S,13R,14S,18R)-18-(6-methoxy-3-morpholin-4-ylisoquinolin-1-yl)oxy-11,13-dimethyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 122614257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).