tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

C34H33F2N5O2S — CID 169315557

About tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate

tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (PubChem CID 169315557) has the molecular formula C34H33F2N5O2S and a molecular weight of 613.73 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• PubChem CID: 169315557
• Molecular Formula: C34H33F2N5O2S
• Molecular Weight: 613.73 g/mol
• Exact Mass: 613.23
• IUPAC Name: tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(SCC)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3CC4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C34H33F2N5O2S/c1-6-20-22(35)13-11-18-9-8-10-21(26(18)20)29-28(36)30-27-23(37-29)14-16-24-25-15-12-19(41(25)33(42)43-34(3,4)5)17-40(24)31(27)39-32(38-30)44-7-2/h1,8-11,13,19,24-25H,7,12,14-17H2,2-5H3/t19-,24+,25+/m1/s1
• InChIKey: JIOHKQJBCHXOLX-NGXZDTIWSA-N
• XLogP: 7.12
• TPSA: 71.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.73
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The IUPAC name of tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate (CID 169315557) is tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate.

What is the SMILES notation for tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The canonical SMILES for tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is C#Cc1c(F)ccc2cccc(-c3nc4c5c(nc(SCC)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3CC4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

The InChIKey is JIOHKQJBCHXOLX-NGXZDTIWSA-N. The full InChI is InChI=1S/C34H33F2N5O2S/c1-6-20-22(35)13-11-18-9-8-10-21(26(18)20)29-28(36)30-27-23(37-29)14-16-24-25-15-12-19(41(25)33(42)43-34(3,4)5)17-40(24)31(27)39-32(38-30)44-7-2/h1,8-11,13,19,24-25H,7,12,14-17H2,2-5H3/t19-,24+,25+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate?

tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate has a molecular weight of 613.73 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S)-17-ethylsulfanyl-13-(8-ethynyl-7-fluoronaphthalen-1-yl)-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene-20-carboxylate is sourced from PubChem (CID 169315557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).