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

C48H52N8O9 — CID 137123555

IUPAC[(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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid
SMILESCCc1c2c(nc3ccc(CN(CCN4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5)CC4)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C48H52N8O9/c1-5-31-33-19-29(9-12-38(33)49-42-35(31)25-55-39(42)21-37-36(44(55)59)26-65-45(60)48(37,64)6-2)24-54(47(62)63)18-17-52-13-15-53(16-14-52)23-28-7-10-30(11-8-28)56-43(50-51-46(56)61)34-20-32(27(3)4)40(57)22-41(34)58/h7-12,19-22,27,57-58,64H,5-6,13-18,23-26H2,1-4H3,(H,51,61)(H,62,63)/t48-/m0/s1
InChIKeyCJHPJYRLQZMTDH-DYVQZXGMSA-N
MW884.99 g/mol
LogP5.02
Rot. Bonds12

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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid (PubChem CID 137123555) has the molecular formula C48H52N8O9 and a molecular weight of 884.99 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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid
PubChem CID137123555
Molecular FormulaC48H52N8O9
Molecular Weight884.99 g/mol
Exact Mass884.39
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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid
SMILESCCc1c2c(nc3ccc(CN(CCN4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5)CC4)C(=O)O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C48H52N8O9/c1-5-31-33-19-29(9-12-38(33)49-42-35(31)25-55-39(42)21-37-36(44(55)59)26-65-45(60)48(37,64)6-2)24-54(47(62)63)18-17-52-13-15-53(16-14-52)23-28-7-10-30(11-8-28)56-43(50-51-46(56)61)34-20-32(27(3)4)40(57)22-41(34)58/h7-12,19-22,27,57-58,64H,5-6,13-18,23-26H2,1-4H3,(H,51,61)(H,62,63)/t48-/m0/s1
InChIKeyCJHPJYRLQZMTDH-DYVQZXGMSA-N
XLogP5.02
TPSA219.58 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.99
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze [(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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid with MolForge

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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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid (CID 137123555) 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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid is CCc1c2c(nc3ccc(CN(CCN4CCN(Cc5ccc(-n6c(-c7cc(C(C)C)c(O)cc7O)n[nH]c6=O)cc5)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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid?
The InChIKey is CJHPJYRLQZMTDH-DYVQZXGMSA-N. The full InChI is InChI=1S/C48H52N8O9/c1-5-31-33-19-29(9-12-38(33)49-42-35(31)25-55-39(42)21-37-36(44(55)59)26-65-45(60)48(37,64)6-2)24-54(47(62)63)18-17-52-13-15-53(16-14-52)23-28-7-10-30(11-8-28)56-43(50-51-46(56)61)34-20-32(27(3)4)40(57)22-41(34)58/h7-12,19-22,27,57-58,64H,5-6,13-18,23-26H2,1-4H3,(H,51,61)(H,62,63)/t48-/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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid has a molecular weight of 884.99 g/mol, XLogP of 5.02, 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-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]ethyl]carbamic acid is sourced from PubChem (CID 137123555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).