[(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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

C39H48Cl2FN5O9S — CID 70996106

About [(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 70996106) has the molecular formula C39H48Cl2FN5O9S and a molecular weight of 852.81 g/mol. Its IUPAC name is [(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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: 70996106
• Molecular Formula: C39H48Cl2FN5O9S
• Molecular Weight: 852.81 g/mol
• Exact Mass: 851.25
• IUPAC Name: [(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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(Cl)c(Cl)c2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O
• InChI: InChI=1S/C39H48Cl2FN5O9S/c1-38(2,3)56-36(51)43-31-13-8-6-4-5-7-11-25-18-39(25,35(50)45-57(53,54)22-23-14-15-28(40)29(41)16-23)44-33(48)32-17-26(20-47(32)34(31)49)55-37(52)46-19-24-10-9-12-30(42)27(24)21-46/h9-10,12,14-16,25-26,31-32H,4-8,11,13,17-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/t25-,26-,31+,32+,39-/m1/s1
• InChIKey: CKMVMCHOQFAMTE-WLVSZBGSSA-N
• XLogP: 5.71
• TPSA: 180.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.81
LogP ≤ 5	5.71
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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 70996106) is [(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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(Cl)c(Cl)c2)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-[(3,4-dichlorophenyl)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 CKMVMCHOQFAMTE-WLVSZBGSSA-N. The full InChI is InChI=1S/C39H48Cl2FN5O9S/c1-38(2,3)56-36(51)43-31-13-8-6-4-5-7-11-25-18-39(25,35(50)45-57(53,54)22-23-14-15-28(40)29(41)16-23)44-33(48)32-17-26(20-47(32)34(31)49)55-37(52)46-19-24-10-9-12-30(42)27(24)21-46/h9-10,12,14-16,25-26,31-32H,4-8,11,13,17-22H2,1-3H3,(H,43,51)(H,44,48)(H,45,50)/t25-,26-,31+,32+,39-/m1/s1.

What are the key properties of [(1S,4R,6R,14S,18R)-4-[(3,4-dichlorophenyl)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-[(3,4-dichlorophenyl)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 852.81 g/mol, XLogP of 5.71, 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-[(3,4-dichlorophenyl)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 70996106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).