tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C38H50F3N7O9S — CID 58798565

About tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 58798565) has the molecular formula C38H50F3N7O9S and a molecular weight of 837.92 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 58798565
• Molecular Formula: C38H50F3N7O9S
• Molecular Weight: 837.92 g/mol
• Exact Mass: 837.33
• IUPAC Name: tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CN1CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(Oc3nc(OC(F)(F)F)cc4cc(N(C)C)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C38H50F3N7O9S/c1-36(2,3)57-35(52)42-28-21-47(6)15-9-7-8-10-23-19-37(23,34(51)45-58(53,54)26-12-13-26)44-31(49)29-18-25(20-48(29)33(28)50)55-32-27-14-11-24(46(4)5)16-22(27)17-30(43-32)56-38(39,40)41/h8,10-11,14,16-17,23,25-26,28-29H,7,9,12-13,15,18-21H2,1-6H3,(H,42,52)(H,44,49)(H,45,51)/b10-8-/t23?,25?,28-,29-,37+/m0/s1
• InChIKey: RERZEQWDNJSIKI-GALUBCHESA-N
• XLogP: 3.21
• TPSA: 188.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.92
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 58798565) is tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CN1CCC/C=C\C2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2CC(Oc3nc(OC(F)(F)F)cc4cc(N(C)C)ccc34)CN2C(=O)[C@@H](NC(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is RERZEQWDNJSIKI-GALUBCHESA-N. The full InChI is InChI=1S/C38H50F3N7O9S/c1-36(2,3)57-35(52)42-28-21-47(6)15-9-7-8-10-23-19-37(23,34(51)45-58(53,54)26-12-13-26)44-31(49)29-18-25(20-48(29)33(28)50)55-32-27-14-11-24(46(4)5)16-22(27)17-30(43-32)56-38(39,40)41/h8,10-11,14,16-17,23,25-26,28-29H,7,9,12-13,15,18-21H2,1-6H3,(H,42,52)(H,44,49)(H,45,51)/b10-8-/t23?,25?,28-,29-,37+/m0/s1.

What are the key properties of tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 837.92 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,7Z,14S)-4-(cyclopropylsulfonylcarbamoyl)-18-[6-(dimethylamino)-3-(trifluoromethoxy)isoquinolin-1-yl]oxy-12-methyl-2,15-dioxo-3,12,16-triazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 58798565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).