[14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

C36H51N5O9S — CID 68972731

About [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate

[14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 68972731) has the molecular formula C36H51N5O9S and a molecular weight of 729.90 g/mol. Its IUPAC name is [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 68972731
• Molecular Formula: C36H51N5O9S
• Molecular Weight: 729.90 g/mol
• Exact Mass: 729.34
• IUPAC Name: [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: CC(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N3CCc4ccccc4C3)CC1C(=O)N2
• InChI: InChI=1S/C36H51N5O9S/c1-23(2)51(47,48)39-32(44)36-20-26(36)15-9-7-6-8-10-16-28(37-33(45)50-35(3,4)5)31(43)41-22-27(19-29(41)30(42)38-36)49-34(46)40-18-17-24-13-11-12-14-25(24)21-40/h9,11-15,23,26-29H,6-8,10,16-22H2,1-5H3,(H,37,45)(H,38,42)(H,39,44)
• InChIKey: CCDADXPIERCZRO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	729.90
LogP ≤ 5	3.29
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 [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 68972731) is [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)S(=O)(=O)NC(=O)C12CC1C=CCCCCCC(NC(=O)OC(C)(C)C)C(=O)N1CC(OC(=O)N3CCc4ccccc4C3)CC1C(=O)N2.

What is the InChIKey of [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is CCDADXPIERCZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O9S/c1-23(2)51(47,48)39-32(44)36-20-26(36)15-9-7-6-8-10-16-28(37-33(45)50-35(3,4)5)31(43)41-22-27(19-29(41)30(42)38-36)49-34(46)40-18-17-24-13-11-12-14-25(24)21-40/h9,11-15,23,26-29H,6-8,10,16-22H2,1-5H3,(H,37,45)(H,38,42)(H,39,44).

What are the key properties of [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate?

[14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 729.90 g/mol, XLogP of 3.29, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-4-(propan-2-ylsulfonylcarbamoyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 68972731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).