tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C63H78ClFN10O9S — CID 169000217

About tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 169000217) has the molecular formula C63H78ClFN10O9S and a molecular weight of 1205.90 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 169000217
• Molecular Formula: C63H78ClFN10O9S
• Molecular Weight: 1205.90 g/mol
• Exact Mass: 1204.53
• IUPAC Name: tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(COCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)c(Cl)c6)C(C)(C)C)CC5)nc4c3F)c12
• InChI: InChI=1S/C63H78ClFN10O9S/c1-10-38-12-11-13-40-24-43(76)26-46(51(38)40)53-52(65)54-47(28-66-53)57(73-29-41-15-16-42(30-73)75(41)61(81)84-63(7,8)9)71-60(70-54)83-23-22-72-20-18-37(19-21-72)32-82-33-50(78)69-56(62(4,5)6)59(80)74-31-44(77)27-49(74)58(79)68-35(2)39-14-17-45(48(64)25-39)55-36(3)67-34-85-55/h11-14,17,24-26,28,34-35,37,41-42,44,49,56,76-77H,10,15-16,18-23,27,29-33H2,1-9H3,(H,68,79)(H,69,78)/t35-,41-,42+,44+,49-,56+/m0/s1
• InChIKey: REUWWBMBMIKZDB-YMMFJXHQSA-N
• XLogP: 9.40
• TPSA: 225.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.90
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 169000217) is tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

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

The canonical SMILES for tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(O)cc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6C(=O)OC(C)(C)C)nc(OCCN5CCC(COCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)c(Cl)c6)C(C)(C)C)CC5)nc4c3F)c12.

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

The InChIKey is REUWWBMBMIKZDB-YMMFJXHQSA-N. The full InChI is InChI=1S/C63H78ClFN10O9S/c1-10-38-12-11-13-40-24-43(76)26-46(51(38)40)53-52(65)54-47(28-66-53)57(73-29-41-15-16-42(30-73)75(41)61(81)84-63(7,8)9)71-60(70-54)83-23-22-72-20-18-37(19-21-72)32-82-33-50(78)69-56(62(4,5)6)59(80)74-31-44(77)27-49(74)58(79)68-35(2)39-14-17-45(48(64)25-39)55-36(3)67-34-85-55/h11-14,17,24-26,28,34-35,37,41-42,44,49,56,76-77H,10,15-16,18-23,27,29-33H2,1-9H3,(H,68,79)(H,69,78)/t35-,41-,42+,44+,49-,56+/m0/s1.

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

tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1205.90 g/mol, XLogP of 9.40, 17 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (1R,5S)-3-[2-[2-[4-[[2-[[(2S)-1-[(2S,4R)-2-[[(1S)-1-[3-chloro-4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]methyl]piperidin-1-yl]ethoxy]-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 169000217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).