[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

C36H52N6O9S — CID 59554459

About [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (PubChem CID 59554459) has the molecular formula C36H52N6O9S and a molecular weight of 744.91 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 59554459
• Molecular Formula: C36H52N6O9S
• Molecular Weight: 744.91 g/mol
• Exact Mass: 744.35
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)N(C)S(=O)(=O)NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2
• InChI: InChI=1S/C36H52N6O9S/c1-23(2)40(6)52(48,49)39-32(45)36-19-26(36)16-10-8-7-9-11-17-28(37-33(46)51-35(3,4)5)31(44)42-22-27(18-29(42)30(43)38-36)50-34(47)41-20-24-14-12-13-15-25(24)21-41/h10,12-16,23,26-29H,7-9,11,17-22H2,1-6H3,(H,37,46)(H,38,43)(H,39,45)/b16-10-/t26-,27+,28-,29-,36+/m0/s1
• InChIKey: MHUBGULWJDBFQQ-PKMIHJKNSA-N
• XLogP: 3.10
• TPSA: 183.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	744.91
LogP ≤ 5	3.10
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,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate (CID 59554459) is [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is CC(C)N(C)S(=O)(=O)NC(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4ccccc4C3)C[C@H]1C(=O)N2.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

The InChIKey is MHUBGULWJDBFQQ-PKMIHJKNSA-N. The full InChI is InChI=1S/C36H52N6O9S/c1-23(2)40(6)52(48,49)39-32(45)36-19-26(36)16-10-8-7-9-11-17-28(37-33(46)51-35(3,4)5)31(44)42-22-27(18-29(42)30(43)38-36)50-34(47)41-20-24-14-12-13-15-25(24)21-41/h10,12-16,23,26-29H,7-9,11,17-22H2,1-6H3,(H,37,46)(H,38,43)(H,39,45)/b16-10-/t26-,27+,28-,29-,36+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate has a molecular weight of 744.91 g/mol, XLogP of 3.10, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[[methyl(propan-2-yl)sulfamoyl]carbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 59554459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).