[(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

C64H74N12O8S — CID 169000757

About [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

[(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (PubChem CID 169000757) has the molecular formula C64H74N12O8S and a molecular weight of 1171.44 g/mol. Its IUPAC name is [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
• PubChem CID: 169000757
• Molecular Formula: C64H74N12O8S
• Molecular Weight: 1171.44 g/mol
• Exact Mass: 1170.55
• IUPAC Name: [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(C(=O)OC[C@@H]4CC[C@@]5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CCCN45)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C64H74N12O8S/c1-35(2)53(61(80)75-31-46(78)26-50(75)60(79)67-37(4)39-10-12-40(13-11-39)58-38(5)66-34-85-58)51-27-52(71-84-51)72-20-22-73(23-21-72)63(81)82-32-44-16-18-64(17-7-19-76(44)64)33-83-62-69-57-49(59(70-62)74-29-42-14-15-43(30-74)68-42)28-65-56-48-25-45(77)24-41-8-6-9-47(55(41)48)36(3)54(56)57/h6,8-13,24-25,27-28,34-37,42-44,46,50,53,68,77-78H,7,14-23,26,29-33H2,1-5H3,(H,67,79)/t36?,37?,42?,43?,44-,46+,50-,53+,64+/m0/s1
• InChIKey: VQDDLERMZWDHRO-UMMDSUDQSA-N
• XLogP: 8.29
• TPSA: 227.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.44
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The IUPAC name of [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (CID 169000757) is [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The canonical SMILES for [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc(C(C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](c2cc(N3CCN(C(=O)OC[C@@H]4CC[C@@]5(COc6nc(N7CC8CCC(C7)N8)c7cnc8c(c7n6)C(C)c6cccc7cc(O)cc-8c67)CCCN45)CC3)no2)C(C)C)cc1.

What is the InChIKey of [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The InChIKey is VQDDLERMZWDHRO-UMMDSUDQSA-N. The full InChI is InChI=1S/C64H74N12O8S/c1-35(2)53(61(80)75-31-46(78)26-50(75)60(79)67-37(4)39-10-12-40(13-11-39)58-38(5)66-34-85-58)51-27-52(71-84-51)72-20-22-73(23-21-72)63(81)82-32-44-16-18-64(17-7-19-76(44)64)33-83-62-69-57-49(59(70-62)74-29-42-14-15-43(30-74)68-42)28-65-56-48-25-45(77)24-41-8-6-9-47(55(41)48)36(3)54(56)57/h6,8-13,24-25,27-28,34-37,42-44,46,50,53,68,77-78H,7,14-23,26,29-33H2,1-5H3,(H,67,79)/t36?,37?,42?,43?,44-,46+,50-,53+,64+/m0/s1.

What are the key properties of [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

[(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate has a molecular weight of 1171.44 g/mol, XLogP of 8.29, 14 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8R)-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 4-[5-[(2R)-1-[(2S,4R)-4-hydroxy-2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169000757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).