tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

C43H54F3N7O9S — CID 89382142

About tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate

tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (PubChem CID 89382142) has the molecular formula C43H54F3N7O9S and a molecular weight of 902.01 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• PubChem CID: 89382142
• Molecular Formula: C43H54F3N7O9S
• Molecular Weight: 902.01 g/mol
• Exact Mass: 901.37
• IUPAC Name: tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate
• SMILES: CN(C)c1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1
• InChI: InChI=1S/C43H54F3N7O9S/c1-41(2,3)62-40(57)49-34-23-47-18-8-6-7-9-27-22-42(27,39(56)51-63(58,59)31-15-16-31)50-36(54)35-21-30(24-53(35)38(34)55)60-37-32-17-12-28(52(4)5)19-26(32)20-33(48-37)25-10-13-29(14-11-25)61-43(44,45)46/h10-14,17,19-20,27,30-31,34-35,47H,6-9,15-16,18,21-24H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)/t27-,30-,34+,35+,42-/m1/s1
• InChIKey: BDPHZUXJVWTWNL-SIKSTIJRSA-N
• XLogP: 4.75
• TPSA: 197.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.01
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate (CID 89382142) is tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is CN(C)c1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(C(=O)NS(=O)(=O)C6CC6)C[C@H]5CCCCCNC[C@H](NC(=O)OC(C)(C)C)C(=O)N4C3)nc(-c3ccc(OC(F)(F)F)cc3)cc2c1.

What is the InChIKey of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

The InChIKey is BDPHZUXJVWTWNL-SIKSTIJRSA-N. The full InChI is InChI=1S/C43H54F3N7O9S/c1-41(2,3)62-40(57)49-34-23-47-18-8-6-7-9-27-22-42(27,39(56)51-63(58,59)31-15-16-31)50-36(54)35-21-30(24-53(35)38(34)55)60-37-32-17-12-28(52(4)5)19-26(32)20-33(48-37)25-10-13-29(14-11-25)61-43(44,45)46/h10-14,17,19-20,27,30-31,34-35,47H,6-9,15-16,18,21-24H2,1-5H3,(H,49,57)(H,50,54)(H,51,56)/t27-,30-,34+,35+,42-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate?

tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate has a molecular weight of 902.01 g/mol, XLogP of 4.75, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-[4-(trifluoromethoxy)phenyl]isoquinolin-1-yl]oxy-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadecan-14-yl]carbamate is sourced from PubChem (CID 89382142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).