tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C66H84FN11O8S — CID 168999756

About tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 168999756) has the molecular formula C66H84FN11O8S and a molecular weight of 1210.53 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 168999756
• Molecular Formula: C66H84FN11O8S
• Molecular Weight: 1210.53 g/mol
• Exact Mass: 1209.62
• IUPAC Name: tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CC6CN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C66H84FN11O8S/c1-10-42-12-11-13-45-27-48(79)28-50(54(42)45)56-55(67)57-51(30-68-56)60(76-33-46-18-19-47(34-76)78(46)64(84)86-66(7,8)9)73-63(72-57)85-25-24-74-22-20-40(21-23-74)26-41-31-75(32-41)36-53(81)71-59(65(4,5)6)62(83)77-35-49(80)29-52(77)61(82)70-38(2)43-14-16-44(17-15-43)58-39(3)69-37-87-58/h11-17,27-28,30,37-38,40-41,46-47,49,52,59,79-80H,10,18-26,29,31-36H2,1-9H3,(H,70,82)(H,71,81)/t38-,46?,47?,49+,52-,59+/m0/s1
• InChIKey: VIQDAKDIONLRRD-UPLKFOKFSA-N
• XLogP: 9.05
• TPSA: 219.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.53
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 168999756) is tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(CC6CN(CC(=O)N[C@H](C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)(C)C)C6)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is VIQDAKDIONLRRD-UPLKFOKFSA-N. The full InChI is InChI=1S/C66H84FN11O8S/c1-10-42-12-11-13-45-27-48(79)28-50(54(42)45)56-55(67)57-51(30-68-56)60(76-33-46-18-19-47(34-76)78(46)64(84)86-66(7,8)9)73-63(72-57)85-25-24-74-22-20-40(21-23-74)26-41-31-75(32-41)36-53(81)71-59(65(4,5)6)62(83)77-35-49(80)29-52(77)61(82)70-38(2)43-14-16-44(17-15-43)58-39(3)69-37-87-58/h11-17,27-28,30,37-38,40-41,46-47,49,52,59,79-80H,10,18-26,29,31-36H2,1-9H3,(H,70,82)(H,71,81)/t38-,46?,47?,49+,52-,59+/m0/s1.

What are the key properties of tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1210.53 g/mol, XLogP of 9.05, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[2-[4-[[1-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethyl]azetidin-3-yl]methyl]piperidin-1-yl]ethoxy]pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 168999756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).