[(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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid

C52H54N8O10 — CID 137123569

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid

[(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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid (PubChem CID 137123569) has the molecular formula C52H54N8O10 and a molecular weight of 951.05 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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid.

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid
• PubChem CID: 137123569
• Molecular Formula: C52H54N8O10
• Molecular Weight: 951.05 g/mol
• Exact Mass: 950.40
• 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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid
• SMILES: CCc1c2c(nc3ccc(CN(CC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
• InChI: InChI=1S/C52H54N8O10/c1-5-33-35-19-30(7-9-40(35)53-46-37(33)25-59-42(46)22-39-38(48(59)64)27-70-49(65)52(39,69)6-2)24-58(51(67)68)26-45(63)57-16-12-29(13-17-57)11-15-56-18-14-31-20-32(8-10-41(31)56)60-47(54-55-50(60)66)36-21-34(28(3)4)43(61)23-44(36)62/h7-10,14,18-23,28-29,61-62,69H,5-6,11-13,15-17,24-27H2,1-4H3,(H,55,66)(H,67,68)/t52-/m0/s1
• InChIKey: RPDCOAPTJSIFOC-MPLRIKRWSA-N
• XLogP: 6.48
• TPSA: 238.34 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.05
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid?

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid (CID 137123569) 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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid.

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid?

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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid is CCc1c2c(nc3ccc(CN(CC(=O)N4CCC(CCn5ccc6cc(-n7c(-c8cc(C(C)C)c(O)cc8O)n[nH]c7=O)ccc65)CC4)C(=O)O)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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid?

The InChIKey is RPDCOAPTJSIFOC-MPLRIKRWSA-N. The full InChI is InChI=1S/C52H54N8O10/c1-5-33-35-19-30(7-9-40(35)53-46-37(33)25-59-42(46)22-39-38(48(59)64)27-70-49(65)52(39,69)6-2)24-58(51(67)68)26-45(63)57-16-12-29(13-17-57)11-15-56-18-14-31-20-32(8-10-41(31)56)60-47(54-55-50(60)66)36-21-34(28(3)4)43(61)23-44(36)62/h7-10,14,18-23,28-29,61-62,69H,5-6,11-13,15-17,24-27H2,1-4H3,(H,55,66)(H,67,68)/t52-/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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid?

[(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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid has a molecular weight of 951.05 g/mol, XLogP of 6.48, 12 rotatable bonds, 5 hydrogen bond donors, and 14 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]methyl-[2-[4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidin-1-yl]-2-oxoethyl]carbamic acid is sourced from PubChem (CID 137123569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).