[(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

C63H71N11O9S — CID 168999590

About [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate

[(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (PubChem CID 168999590) has the molecular formula C63H71N11O9S and a molecular weight of 1158.40 g/mol. Its IUPAC name is [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• PubChem CID: 168999590
• Molecular Formula: C63H71N11O9S
• Molecular Weight: 1158.40 g/mol
• Exact Mass: 1157.52
• IUPAC Name: [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OC3CN(C(=O)OC[C@@H]4CC[C@]5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CCCN45)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C63H71N11O9S/c1-33(2)52(60(78)73-27-44(76)22-49(73)59(77)66-35(4)37-10-12-38(13-11-37)57-36(5)65-32-84-57)50-23-51(70-83-50)82-45-28-72(29-45)62(79)80-30-42-16-18-63(17-7-19-74(42)63)31-81-61-68-56-48(58(69-61)71-25-40-14-15-41(26-71)67-40)24-64-55-47-21-43(75)20-39-8-6-9-46(54(39)47)34(3)53(55)56/h6,8-13,20-21,23-24,32-35,40-42,44-45,49,52,67,75-76H,7,14-19,22,25-31H2,1-5H3,(H,66,77)/t34?,35-,40?,41?,42-,44+,49-,52-,63-/m0/s1
• InChIKey: SHVFZGBWZAWKNV-IYLVJQSRSA-N
• XLogP: 8.23
• TPSA: 233.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1158.40
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate (CID 168999590) is [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](c2cc(OC3CN(C(=O)OC[C@@H]4CC[C@]5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CCCN45)C3)no2)C(C)C)cc1.

What is the InChIKey of [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

The InChIKey is SHVFZGBWZAWKNV-IYLVJQSRSA-N. The full InChI is InChI=1S/C63H71N11O9S/c1-33(2)52(60(78)73-27-44(76)22-49(73)59(77)66-35(4)37-10-12-38(13-11-37)57-36(5)65-32-84-57)50-23-51(70-83-50)82-45-28-72(29-45)62(79)80-30-42-16-18-63(17-7-19-74(42)63)31-81-61-68-56-48(58(69-61)71-25-40-14-15-41(26-71)67-40)24-64-55-47-21-43(75)20-39-8-6-9-46(54(39)47)34(3)53(55)56/h6,8-13,20-21,23-24,32-35,40-42,44-45,49,52,67,75-76H,7,14-19,22,25-31H2,1-5H3,(H,66,77)/t34?,35-,40?,41?,42-,44+,49-,52-,63-/m0/s1.

What are the key properties of [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate?

[(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate has a molecular weight of 1158.40 g/mol, XLogP of 8.23, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[6-(3,8-diazabicyclo[3.2.1]octan-3-yl)-19-hydroxy-12-methyl-3,7,9-triazapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-8-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 3-[[5-[(2S)-1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]oxy]azetidine-1-carboxylate is sourced from PubChem (CID 168999590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).