tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

C45H57F2N5O4SSi — CID 169315059

About tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate

tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (PubChem CID 169315059) has the molecular formula C45H57F2N5O4SSi and a molecular weight of 830.13 g/mol. Its IUPAC name is tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• PubChem CID: 169315059
• Molecular Formula: C45H57F2N5O4SSi
• Molecular Weight: 830.13 g/mol
• Exact Mass: 829.39
• IUPAC Name: tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
• SMILES: CC[C@H]1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(S(=O)(=O)CC)nc4c(F)c(-c5cccc6ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c56)nc1c24)N3C(=O)OC(C)(C)C
• InChI: InChI=1S/C45H57F2N5O4SSi/c1-12-28-23-35-34-20-18-30(52(34)44(53)56-45(9,10)11)24-51(35)42-37-39(28)48-40(38(47)41(37)49-43(50-42)57(54,55)13-2)32-16-14-15-29-17-19-33(46)31(36(29)32)21-22-58(25(3)4,26(5)6)27(7)8/h14-17,19,25-28,30,34-35H,12-13,18,20,23-24H2,1-11H3/t28-,30+,34-,35+/m0/s1
• InChIKey: CDMKGADOGGATTP-NPFPQQBRSA-N
• XLogP: 10.34
• TPSA: 105.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.13
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate (CID 169315059) is tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is CC[C@H]1C[C@@H]2[C@@H]3CC[C@H](CN2c2nc(S(=O)(=O)CC)nc4c(F)c(-c5cccc6ccc(F)c(C#C[Si](C(C)C)(C(C)C)C(C)C)c56)nc1c24)N3C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

The InChIKey is CDMKGADOGGATTP-NPFPQQBRSA-N. The full InChI is InChI=1S/C45H57F2N5O4SSi/c1-12-28-23-35-34-20-18-30(52(34)44(53)56-45(9,10)11)24-51(35)42-37-39(28)48-40(38(47)41(37)49-43(50-42)57(54,55)13-2)32-16-14-15-29-17-19-33(46)31(36(29)32)21-22-58(25(3)4,26(5)6)27(7)8/h14-17,19,25-28,30,34-35H,12-13,18,20,23-24H2,1-11H3/t28-,30+,34-,35+/m0/s1.

What are the key properties of tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate has a molecular weight of 830.13 g/mol, XLogP of 10.34, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8R,10S)-10-ethyl-17-ethylsulfonyl-14-fluoro-13-[7-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate is sourced from PubChem (CID 169315059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).