[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

C51H58N8O9 — CID 163868832

About [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 163868832) has the molecular formula C51H58N8O9 and a molecular weight of 927.07 g/mol. Its IUPAC name is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 163868832
• Molecular Formula: C51H58N8O9
• Molecular Weight: 927.07 g/mol
• Exact Mass: 926.43
• IUPAC Name: [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
• SMILES: CCc1c2c(nc3ccc(OC(=O)N4CCC(CN5CCN(CC6C=CC(n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)=CC6)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C51H58N8O9/c1-5-34-36-21-33(11-12-41(36)52-45-38(34)27-58-42(45)23-40-39(47(58)62)28-67-48(63)51(40,66)6-2)68-50(65)57-15-13-31(14-16-57)26-56-19-17-55(18-20-56)25-30-7-9-32(10-8-30)59-46(53-54-49(59)64)37-22-35(29(3)4)43(60)24-44(37)61/h7,9-12,21-24,29-31,60-61,66H,5-6,8,13-20,25-28H2,1-4H3,(H,54,64)/t30?,51-/m0/s1
• InChIKey: PIZYEFQJQVIJCW-XWHDSJMDSA-N
• XLogP: 5.67
• TPSA: 208.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	927.07
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate (CID 163868832) is [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is CCc1c2c(nc3ccc(OC(=O)N4CCC(CN5CCN(CC6C=CC(n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)=CC6)CC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC.

What is the InChIKey of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

The InChIKey is PIZYEFQJQVIJCW-XWHDSJMDSA-N. The full InChI is InChI=1S/C51H58N8O9/c1-5-34-36-21-33(11-12-41(36)52-45-38(34)27-58-42(45)23-40-39(47(58)62)28-67-48(63)51(40,66)6-2)68-50(65)57-15-13-31(14-16-57)26-56-19-17-55(18-20-56)25-30-7-9-32(10-8-30)59-46(53-54-49(59)64)37-22-35(29(3)4)43(60)24-44(37)61/h7,9-12,21-24,29-31,60-61,66H,5-6,8,13-20,25-28H2,1-4H3,(H,54,64)/t30?,51-/m0/s1.

What are the key properties of [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate?

[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 927.07 g/mol, XLogP of 5.67, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]cyclohexa-2,4-dien-1-yl]methyl]piperazin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 163868832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).