tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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

C44H49F3N6O5 — CID 169315181

About tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315181) has the molecular formula C44H49F3N6O5 and a molecular weight of 798.91 g/mol. Its IUPAC name is tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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: 169315181
• Molecular Formula: C44H49F3N6O5
• Molecular Weight: 798.91 g/mol
• Exact Mass: 798.37
• IUPAC Name: tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@H](CC)C4)N5C(=O)OC(C)(C)C)c12
• InChI: InChI=1S/C44H49F3N6O5/c1-7-24-17-32-35-38(36(47)37(48-32)30-18-28(57-23-55-6)16-25-10-12-31(46)29(8-2)34(25)30)49-41(56-22-44-14-9-15-51(44)20-26(45)19-44)50-40(35)52-21-27-11-13-33(39(24)52)53(27)42(54)58-43(3,4)5/h2,10,12,16,18,24,26-27,33,39H,7,9,11,13-15,17,19-23H2,1,3-6H3/t24-,26-,27-,33+,39+,44+/m1/s1
• InChIKey: JPRIQNPRQFDYEB-GGTBXALKSA-N
• XLogP: 7.58
• TPSA: 102.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.91
LogP ≤ 5	7.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315181) is tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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)ccc2cc(OCOC)cc(-c3nc4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@@H]([C@@H]3[C@H](CC)C4)N5C(=O)OC(C)(C)C)c12.

What is the InChIKey of tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 JPRIQNPRQFDYEB-GGTBXALKSA-N. The full InChI is InChI=1S/C44H49F3N6O5/c1-7-24-17-32-35-38(36(47)37(48-32)30-18-28(57-23-55-6)16-25-10-12-31(46)29(8-2)34(25)30)49-41(56-22-44-14-9-15-51(44)20-26(45)19-44)50-40(35)52-21-27-11-13-33(39(24)52)53(27)42(54)58-43(3,4)5/h2,10,12,16,18,24,26-27,33,39H,7,9,11,13-15,17,19-23H2,1,3-6H3/t24-,26-,27-,33+,39+,44+/m1/s1.

What are the key properties of tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 798.91 g/mol, XLogP of 7.58, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R,7S,8S,9R)-9-ethyl-13-[8-ethynyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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 169315181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).