[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C36H47N5O9S — CID 118044756

About [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118044756) has the molecular formula C36H47N5O9S and a molecular weight of 725.87 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

• Compound Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• PubChem CID: 118044756
• Molecular Formula: C36H47N5O9S
• Molecular Weight: 725.87 g/mol
• Exact Mass: 725.31
• IUPAC Name: [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
• SMILES: CC(C)Oc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12
• InChI: InChI=1S/C36H47N5O9S/c1-20(2)49-29-18-37-32(27-12-8-7-11-26(27)29)50-24-16-28-31(42)39-36(34(44)40-51(47,48)25-13-14-25)17-23(36)10-6-5-9-21(3)15-22(4)30(38-35(45)46)33(43)41(28)19-24/h6-8,10-12,18,20-25,28,30,38H,5,9,13-17,19H2,1-4H3,(H,39,42)(H,40,44)(H,45,46)/b10-6-/t21-,22-,23-,24-,28+,30+,36-/m1/s1
• InChIKey: FMIZOGPWCLXSDJ-GWKYSKOSSA-N
• XLogP: 3.50
• TPSA: 193.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	725.87
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	4
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 [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The IUPAC name of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118044756) is [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

What is the SMILES notation for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The canonical SMILES for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is CC(C)Oc1cnc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)[C@H](NC(=O)O)C(=O)N3C2)c2ccccc12.

What is the InChIKey of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

The InChIKey is FMIZOGPWCLXSDJ-GWKYSKOSSA-N. The full InChI is InChI=1S/C36H47N5O9S/c1-20(2)49-29-18-37-32(27-12-8-7-11-26(27)29)50-24-16-28-31(42)39-36(34(44)40-51(47,48)25-13-14-25)17-23(36)10-6-5-9-21(3)15-22(4)30(38-35(45)46)33(43)41(28)19-24/h6-8,10-12,18,20-25,28,30,38H,5,9,13-17,19H2,1-4H3,(H,39,42)(H,40,44)(H,45,46)/b10-6-/t21-,22-,23-,24-,28+,30+,36-/m1/s1.

What are the key properties of [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 725.87 g/mol, XLogP of 3.50, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(4-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118044756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).