[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C34H40F4N4O9S — CID 153112083

About [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 153112083) has the molecular formula C34H40F4N4O9S and a molecular weight of 756.77 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 153112083
• Molecular Formula: C34H40F4N4O9S
• Molecular Weight: 756.77 g/mol
• Exact Mass: 756.25
• IUPAC Name: [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: O=C(C[C@H]1CCCCC/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)CN2C1=O)C(O)C(F)(F)F
• InChI: InChI=1S/C34H40F4N4O9S/c35-25-10-6-8-20-16-41(18-24(20)25)32(48)51-22-14-26-29(45)39-33(31(47)40-52(49,50)23-11-12-23)15-21(33)9-5-3-1-2-4-7-19(30(46)42(26)17-22)13-27(43)28(44)34(36,37)38/h5-6,8-10,19,21-23,26,28,44H,1-4,7,11-18H2,(H,39,45)(H,40,47)/b9-5-/t19-,21-,22-,26+,28?,33-/m1/s1
• InChIKey: VTDAMAJVVFZBIC-RHQJIKRBSA-N
• XLogP: 2.75
• TPSA: 179.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	756.77
LogP ≤ 5	2.75
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,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 153112083) is [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is O=C(C[C@H]1CCCCC/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)CN2C1=O)C(O)C(F)(F)F.

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

The InChIKey is VTDAMAJVVFZBIC-RHQJIKRBSA-N. The full InChI is InChI=1S/C34H40F4N4O9S/c35-25-10-6-8-20-16-41(18-24(20)25)32(48)51-22-14-26-29(45)39-33(31(47)40-52(49,50)23-11-12-23)15-21(33)9-5-3-1-2-4-7-19(30(46)42(26)17-22)13-27(43)28(44)34(36,37)38/h5-6,8-10,19,21-23,26,28,44H,1-4,7,11-18H2,(H,39,45)(H,40,47)/b9-5-/t19-,21-,22-,26+,28?,33-/m1/s1.

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

[(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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 756.77 g/mol, XLogP of 2.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6S,7Z,14R,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-14-(4,4,4-trifluoro-3-hydroxy-2-oxobutyl)-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 153112083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).