tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C64H73FN10O10S — CID 178182173

About tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 178182173) has the molecular formula C64H73FN10O10S and a molecular weight of 1193.41 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 178182173
• Molecular Formula: C64H73FN10O10S
• Molecular Weight: 1193.41 g/mol
• Exact Mass: 1192.52
• IUPAC Name: tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCCOCCC(=O)N[C@H](C(=O)n5cc(O)cc5C(=O)Nc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4c3F)c12
• InChI: InChI=1S/C64H73FN10O10S/c1-10-39-14-11-15-41-28-47(84-37-81-9)30-48(52(39)41)54-53(65)55-49(31-66-54)58(73-32-43-21-22-44(33-73)75(43)62(80)85-64(6,7)8)71-61(70-55)83-35-45-16-12-24-72(45)25-13-26-82-27-23-51(77)69-57(63(3,4)5)60(79)74-34-46(76)29-50(74)59(78)68-42-19-17-40(18-20-42)56-38(2)67-36-86-56/h11-12,14-20,24,28-31,34,36,43-44,57,76H,10,13,21-23,25-27,32-33,35,37H2,1-9H3,(H,68,78)(H,69,77)/t43-,44-,57+/m0/s1
• InChIKey: OXKVMFAMASYZMU-VGGQHRDVSA-N
• XLogP: 11.36
• TPSA: 226.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1193.41
LogP ≤ 5	11.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 178182173) is tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5C[C@@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCc5cccn5CCCOCCC(=O)N[C@H](C(=O)n5cc(O)cc5C(=O)Nc5ccc(-c6scnc6C)cc5)C(C)(C)C)nc4c3F)c12.

What is the InChIKey of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is OXKVMFAMASYZMU-VGGQHRDVSA-N. The full InChI is InChI=1S/C64H73FN10O10S/c1-10-39-14-11-15-41-28-47(84-37-81-9)30-48(52(39)41)54-53(65)55-49(31-66-54)58(73-32-43-21-22-44(33-73)75(43)62(80)85-64(6,7)8)71-61(70-55)83-35-45-16-12-24-72(45)25-13-26-82-27-23-51(77)69-57(63(3,4)5)60(79)74-34-46(76)29-50(74)59(78)68-42-19-17-40(18-20-42)56-38(2)67-36-86-56/h11-12,14-20,24,28-31,34,36,43-44,57,76H,10,13,21-23,25-27,32-33,35,37H2,1-9H3,(H,68,78)(H,69,77)/t43-,44-,57+/m0/s1.

What are the key properties of tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1193.41 g/mol, XLogP of 11.36, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1S,5S)-3-[7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-2-[[1-[3-[3-[[(2S)-1-[4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]carbamoyl]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-3-oxopropoxy]propyl]pyrrol-2-yl]methoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 178182173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).