[(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C35H46FN5O9S — CID 46204629

About [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 46204629) has the molecular formula C35H46FN5O9S and a molecular weight of 742.91 g/mol. Its IUPAC name is [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 46204629
• Molecular Formula: C35H46FN5O9S
• Molecular Weight: 742.91 g/mol
• Exact Mass: 742.37
• IUPAC Name: [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: [2H]C1([2H])/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@]([2H])(NC(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
• InChI: InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7+/t22-,23-,27+,28+,35+/m1/s1/i4D2,5D2,6D2,8D2,13D2,27D
• InChIKey: ZVTDLPBHTSMEJZ-VAONHNOLSA-N
• XLogP: 3.14
• 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	742.91
LogP ≤ 5	3.14
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,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 46204629) is [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is [2H]C1([2H])/C=C/[C@@H]2C[C@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C(=O)[C@@]([2H])(NC(=O)OC(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].

What is the InChIKey of [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is ZVTDLPBHTSMEJZ-VAONHNOLSA-N. The full InChI is InChI=1S/C35H46FN5O9S/c1-34(2,3)50-32(45)37-27-13-8-6-4-5-7-11-22-17-35(22,31(44)39-51(47,48)24-14-15-24)38-29(42)28-16-23(19-41(28)30(27)43)49-33(46)40-18-21-10-9-12-26(36)25(21)20-40/h7,9-12,22-24,27-28H,4-6,8,13-20H2,1-3H3,(H,37,45)(H,38,42)(H,39,44)/b11-7+/t22-,23-,27+,28+,35+/m1/s1/i4D2,5D2,6D2,8D2,13D2,27D.

What are the key properties of [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 742.91 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-9,9,10,10,11,11,12,12,13,13,14-undecadeuterio-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 46204629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).