tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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

C41H55N5O9S — CID 122698515

About tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 122698515) has the molecular formula C41H55N5O9S and a molecular weight of 793.98 g/mol. Its IUPAC name is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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: 122698515
• Molecular Formula: C41H55N5O9S
• Molecular Weight: 793.98 g/mol
• Exact Mass: 793.37
• IUPAC Name: tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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: C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C)[C@H](C)C1
• InChI: InChI=1S/C41H55N5O9S/c1-24-12-7-8-13-26-22-41(26,37(49)44-56(52,53)40(6)17-18-40)43-33(47)31-21-27(23-45(31)36(48)32(25(2)20-24)46(38(50)51)39(3,4)5)55-35-30-15-10-9-14-28(30)29-16-11-19-54-34(29)42-35/h8-10,13-15,24-27,31-32H,7,11-12,16-23H2,1-6H3,(H,43,47)(H,44,49)(H,50,51)/b13-8-/t24-,25-,26-,27-,31+,32+,41-/m1/s1
• InChIKey: JVBMKJCVBVDGDY-SLNUYEHRSA-N
• XLogP: 4.94
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	793.98
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 122698515) is tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 C[C@@H]1CC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2(C)CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4c(c5ccccc35)CCCO4)CN2C(=O)[C@@H](N(C(=O)O)C(C)(C)C)[C@H](C)C1.

What is the InChIKey of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 JVBMKJCVBVDGDY-SLNUYEHRSA-N. The full InChI is InChI=1S/C41H55N5O9S/c1-24-12-7-8-13-26-22-41(26,37(49)44-56(52,53)40(6)17-18-40)43-33(47)31-21-27(23-45(31)36(48)32(25(2)20-24)46(38(50)51)39(3,4)5)55-35-30-15-10-9-14-28(30)29-16-11-19-54-34(29)42-35/h8-10,13-15,24-27,31-32H,7,11-12,16-23H2,1-6H3,(H,43,47)(H,44,49)(H,50,51)/b13-8-/t24-,25-,26-,27-,31+,32+,41-/m1/s1.

What are the key properties of tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 793.98 g/mol, XLogP of 4.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yloxy)-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 122698515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).