[(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C34H46FN5O9S — CID 86573009

About [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 86573009) has the molecular formula C34H46FN5O9S and a molecular weight of 719.83 g/mol. Its IUPAC name is [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 86573009
• Molecular Formula: C34H46FN5O9S
• Molecular Weight: 719.83 g/mol
• Exact Mass: 719.30
• IUPAC Name: [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCCCC[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
• InChI: InChI=1S/C34H46FN5O9S/c1-33(2,3)49-31(44)36-26-12-7-5-4-6-10-21-16-34(21,30(43)38-50(46,47)23-13-14-23)37-28(41)27-15-22(18-40(27)29(26)42)48-32(45)39-17-20-9-8-11-25(35)24(20)19-39/h8-9,11,21-23,26-27H,4-7,10,12-19H2,1-3H3,(H,36,44)(H,37,41)(H,38,43)/t21-,22-,26-,27+,34-/m1/s1
• InChIKey: GCRQGTZAJIWEHL-MTGABMLQSA-N
• XLogP: 2.98
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	719.83
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 86573009) is [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@@H]1CCCCCC[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.

What is the InChIKey of [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is GCRQGTZAJIWEHL-MTGABMLQSA-N. The full InChI is InChI=1S/C34H46FN5O9S/c1-33(2,3)49-31(44)36-26-12-7-5-4-6-10-21-16-34(21,30(43)38-50(46,47)23-13-14-23)37-28(41)27-15-22(18-40(27)29(26)42)48-32(45)39-17-20-9-8-11-25(35)24(20)19-39/h8-9,11,21-23,26-27H,4-7,10,12-19H2,1-3H3,(H,36,44)(H,37,41)(H,38,43)/t21-,22-,26-,27+,34-/m1/s1.

What are the key properties of [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 719.83 g/mol, XLogP of 2.98, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,13R,17R)-4-(cyclopropylsulfonylcarbamoyl)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,14-dioxo-3,15-diazatricyclo[13.3.0.04,6]octadecan-17-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 86573009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).