tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C36H46F3N7O8S — CID 129106842

About tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 129106842) has the molecular formula C36H46F3N7O8S and a molecular weight of 793.87 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 129106842
• Molecular Formula: C36H46F3N7O8S
• Molecular Weight: 793.87 g/mol
• Exact Mass: 793.31
• IUPAC Name: tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4nc3C(F)(F)F)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C36H46F3N7O8S/c1-5-20-11-8-6-7-9-12-21-18-35(21,32(49)45-55(51,52)23-14-15-23)44-29(47)25-17-22(19-46(25)31(48)26(20)42-33(50)54-34(2,3)4)53-30-27(36(37,38)39)41-24-13-10-16-40-28(24)43-30/h9-10,12-13,16,20-23,25-26H,5-8,11,14-15,17-19H2,1-4H3,(H,42,50)(H,44,47)(H,45,49)/b12-9-/t20-,21-,22-,25+,26+,35-/m1/s1
• InChIKey: KFJDQMJABQGJFZ-SYZPGSMYSA-N
• XLogP: 3.92
• TPSA: 198.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.87
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 129106842) is tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3nc4ncccc4nc3C(F)(F)F)CN2C(=O)[C@H]1NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is KFJDQMJABQGJFZ-SYZPGSMYSA-N. The full InChI is InChI=1S/C36H46F3N7O8S/c1-5-20-11-8-6-7-9-12-21-18-35(21,32(49)45-55(51,52)23-14-15-23)44-29(47)25-17-22(19-46(25)31(48)26(20)42-33(50)54-34(2,3)4)53-30-27(36(37,38)39)41-24-13-10-16-40-28(24)43-30/h9-10,12-13,16,20-23,25-26H,5-8,11,14-15,17-19H2,1-4H3,(H,42,50)(H,44,47)(H,45,49)/b12-9-/t20-,21-,22-,25+,26+,35-/m1/s1.

What are the key properties of tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 793.87 g/mol, XLogP of 3.92, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-2,15-dioxo-18-[2-(trifluoromethyl)pyrido[2,3-b]pyrazin-3-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 129106842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).