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

C40H55N5O9S — CID 122614055

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

[(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid (PubChem CID 122614055) has the molecular formula C40H55N5O9S and a molecular weight of 784.99 g/mol. Its IUPAC name is [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid.

Molecular Properties

• Compound Name: [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid
• PubChem CID: 122614055
• Molecular Formula: C40H55N5O9S
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.39
• IUPAC Name: [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid
• SMILES: [2H]C([2H])([2H])C(C)(C)N(C(=O)O)[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC(C)C)ccc34)C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CC[C@H](C)C[C@H]1C
• InChI: InChI=1S/C40H55N5O9S/c1-23(2)53-28-12-15-31-26(19-28)16-17-41-35(31)54-29-20-32-34(46)42-40(37(48)43-55(51,52)30-13-14-30)21-27(40)11-9-8-10-24(3)18-25(4)33(36(47)44(32)22-29)45(38(49)50)39(5,6)7/h9,11-12,15-17,19,23-25,27,29-30,32-33H,8,10,13-14,18,20-22H2,1-7H3,(H,42,46)(H,43,48)(H,49,50)/b11-9-/t24-,25+,27?,29+,32-,33-,40?/m0/s1/i5D3
• InChIKey: NDMATONGBUZOBT-FQLWJXDKSA-N
• XLogP: 5.01
• TPSA: 184.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	5.01
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 [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid?

The IUPAC name of [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid (CID 122614055) is [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid.

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

The canonical SMILES for [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid is [2H]C([2H])([2H])C(C)(C)N(C(=O)O)[C@@H]1C(=O)N2C[C@H](Oc3nccc4cc(OC(C)C)ccc34)C[C@H]2C(=O)NC2(C(=O)NS(=O)(=O)C3CC3)CC2/C=C\CC[C@H](C)C[C@H]1C.

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

The InChIKey is NDMATONGBUZOBT-FQLWJXDKSA-N. The full InChI is InChI=1S/C40H55N5O9S/c1-23(2)53-28-12-15-31-26(19-28)16-17-41-35(31)54-29-20-32-34(46)42-40(37(48)43-55(51,52)30-13-14-30)21-27(40)11-9-8-10-24(3)18-25(4)33(36(47)44(32)22-29)45(38(49)50)39(5,6)7/h9,11-12,15-17,19,23-25,27,29-30,32-33H,8,10,13-14,18,20-22H2,1-7H3,(H,42,46)(H,43,48)(H,49,50)/b11-9-/t24-,25+,27?,29+,32-,33-,40?/m0/s1/i5D3.

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

[(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid has a molecular weight of 784.99 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-11,13-dimethyl-2,15-dioxo-18-(6-propan-2-yloxyisoquinolin-1-yl)oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-(1,1,1-trideuterio-2-methylpropan-2-yl)carbamic acid is sourced from PubChem (CID 122614055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).