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

C36H46F3N5O9S — CID 86574080

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

[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate (PubChem CID 86574080) has the molecular formula C36H46F3N5O9S and a molecular weight of 781.85 g/mol. Its IUPAC name is [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 86574080
• Molecular Formula: C36H46F3N5O9S
• Molecular Weight: 781.85 g/mol
• Exact Mass: 781.30
• IUPAC Name: [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(C(F)(F)F)c4C3)CN2C1=O
• InChI: InChI=1S/C36H46F3N5O9S/c1-34(2,3)53-32(48)40-27-13-8-6-4-5-7-11-22-17-35(22,31(47)42-54(50,51)24-14-15-24)41-29(45)28-16-23(19-44(28)30(27)46)52-33(49)43-18-21-10-9-12-26(25(21)20-43)36(37,38)39/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t22-,23-,27-,28+,35-/m1/s1
• InChIKey: LSSSVVLMDXAJOI-OVBPYHMVSA-N
• XLogP: 4.02
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	781.85
LogP ≤ 5	4.02
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,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate (CID 86574080) is [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate.

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

The canonical SMILES for [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC=C[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(C(F)(F)F)c4C3)CN2C1=O.

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

The InChIKey is LSSSVVLMDXAJOI-OVBPYHMVSA-N. The full InChI is InChI=1S/C36H46F3N5O9S/c1-34(2,3)53-32(48)40-27-13-8-6-4-5-7-11-22-17-35(22,31(47)42-54(50,51)24-14-15-24)41-29(45)28-16-23(19-44(28)30(27)46)52-33(49)43-18-21-10-9-12-26(25(21)20-43)36(37,38)39/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,40,48)(H,41,45)(H,42,47)/t22-,23-,27-,28+,35-/m1/s1.

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

[(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 781.85 g/mol, XLogP of 4.02, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-(trifluoromethyl)-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 86574080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).