[(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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

C36H48FN5O9S — CID 59554054

About [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 59554054) has the molecular formula C36H48FN5O9S and a molecular weight of 745.87 g/mol. Its IUPAC name is [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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: 59554054
• Molecular Formula: C36H48FN5O9S
• Molecular Weight: 745.87 g/mol
• Exact Mass: 745.32
• IUPAC Name: [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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: CN(C(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)S(=O)(=O)C1CC1
• InChI: InChI=1S/C36H48FN5O9S/c1-35(2,3)51-33(46)38-28-14-9-7-5-6-8-12-23-18-36(23,32(45)40(4)52(48,49)25-15-16-25)39-30(43)29-17-24(20-42(29)31(28)44)50-34(47)41-19-22-11-10-13-27(37)26(22)21-41/h8,10-13,23-25,28-29H,5-7,9,14-21H2,1-4H3,(H,38,46)(H,39,43)/b12-8-/t23-,24+,28-,29-,36+/m0/s1
• InChIKey: DHAIGTCZUZNRKQ-OYWXWSJGSA-N
• XLogP: 3.49
• TPSA: 171.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.87
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
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)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 59554054) is [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 CN(C(=O)[C@@]12C[C@@H]1/C=C\CCCCC[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@H](OC(=O)N3Cc4cccc(F)c4C3)C[C@H]1C(=O)N2)S(=O)(=O)C1CC1.

What is the InChIKey of [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 DHAIGTCZUZNRKQ-OYWXWSJGSA-N. The full InChI is InChI=1S/C36H48FN5O9S/c1-35(2,3)51-33(46)38-28-14-9-7-5-6-8-12-23-18-36(23,32(45)40(4)52(48,49)25-15-16-25)39-30(43)29-17-24(20-42(29)31(28)44)50-34(47)41-19-22-11-10-13-27(37)26(22)21-41/h8,10-13,23-25,28-29H,5-7,9,14-21H2,1-4H3,(H,38,46)(H,39,43)/b12-8-/t23-,24+,28-,29-,36+/m0/s1.

What are the key properties of [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 745.87 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,7Z,14S,18R)-4-[cyclopropylsulfonyl(methyl)carbamoyl]-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 59554054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).