[(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

C41H48F7N5O9S — CID 89172948

About [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate

[(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (PubChem CID 89172948) has the molecular formula C41H48F7N5O9S and a molecular weight of 919.91 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 89172948
• Molecular Formula: C41H48F7N5O9S
• Molecular Weight: 919.91 g/mol
• Exact Mass: 919.31
• IUPAC Name: [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C41H48F7N5O9S/c1-38(2,3)62-36(57)49-31-13-8-6-4-5-7-11-26-18-39(26,35(56)51-63(59,60)22-24-14-15-25(40(43,44)45)16-29(24)41(46,47)48)50-33(54)32-17-27(20-53(32)34(31)55)61-37(58)52-19-23-10-9-12-30(42)28(23)21-52/h9-10,12,14-16,26-27,31-32H,4-8,11,13,17-22H2,1-3H3,(H,49,57)(H,50,54)(H,51,56)/t26-,27-,31+,32+,39-/m1/s1
• InChIKey: OHHJSQMBYUJBCJ-SJLVCWEYSA-N
• XLogP: 6.44
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.91
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate (CID 89172948) is [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)Cc2ccc(C(F)(F)F)cc2C(F)(F)F)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.

What is the InChIKey of [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is OHHJSQMBYUJBCJ-SJLVCWEYSA-N. The full InChI is InChI=1S/C41H48F7N5O9S/c1-38(2,3)62-36(57)49-31-13-8-6-4-5-7-11-26-18-39(26,35(56)51-63(59,60)22-24-14-15-25(40(43,44)45)16-29(24)41(46,47)48)50-33(54)32-17-27(20-53(32)34(31)55)61-37(58)52-19-23-10-9-12-30(42)28(23)21-52/h9-10,12,14-16,26-27,31-32H,4-8,11,13,17-22H2,1-3H3,(H,49,57)(H,50,54)(H,51,56)/t26-,27-,31+,32+,39-/m1/s1.

What are the key properties of [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate?

[(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 919.91 g/mol, XLogP of 6.44, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4R,6R,14S,18R)-4-[[2,4-bis(trifluoromethyl)phenyl]methylsulfonylcarbamoyl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-18-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 89172948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).