[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate

C70H71N9O8 — CID 118528665

IUPAC[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate
SMILESCCCC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@@]3(O)CC)cc1
InChIInChI=1S/C70H71N9O8/c1-4-17-65(80)78(41-48-22-24-51(25-23-48)68(82)87-56-26-27-63-59(37-56)58(5-2)60-46-79-64(66(60)75-63)38-62-61(67(79)81)47-86-69(83)70(62,84)6-3)32-15-16-33-85-57-35-49(39-76(42-52-18-7-11-28-71-52)43-53-19-8-12-29-72-53)34-50(36-57)40-77(44-54-20-9-13-30-73-54)45-55-21-10-14-31-74-55/h7-14,18-31,34-38,84H,4-6,15-17,32-33,39-47H2,1-3H3/t70-/m1/s1
InChIKeyONGRVBBSVPLQMB-KCKLJLPWSA-N
MW1166.39 g/mol
LogP10.83
Rot. Bonds26

About [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate

[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate (PubChem CID 118528665) has the molecular formula C70H71N9O8 and a molecular weight of 1166.39 g/mol. Its IUPAC name is [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate.

Molecular Properties

Compound Name[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate
PubChem CID118528665
Molecular FormulaC70H71N9O8
Molecular Weight1166.39 g/mol
Exact Mass1165.54
IUPAC Name[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate
SMILESCCCC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@@]3(O)CC)cc1
InChIInChI=1S/C70H71N9O8/c1-4-17-65(80)78(41-48-22-24-51(25-23-48)68(82)87-56-26-27-63-59(37-56)58(5-2)60-46-79-64(66(60)75-63)38-62-61(67(79)81)47-86-69(83)70(62,84)6-3)32-15-16-33-85-57-35-49(39-76(42-52-18-7-11-28-71-52)43-53-19-8-12-29-72-53)34-50(36-57)40-77(44-54-20-9-13-30-73-54)45-55-21-10-14-31-74-55/h7-14,18-31,34-38,84H,4-6,15-17,32-33,39-47H2,1-3H3/t70-/m1/s1
InChIKeyONGRVBBSVPLQMB-KCKLJLPWSA-N
XLogP10.83
TPSA195.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds26
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001166.39
LogP ≤ 510.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate?
The IUPAC name of [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate (CID 118528665) is [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate.
What is the SMILES notation for [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate?
The canonical SMILES for [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate is CCCC(=O)N(CCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1)Cc1ccc(C(=O)Oc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)[C@@]3(O)CC)cc1.
What is the InChIKey of [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate?
The InChIKey is ONGRVBBSVPLQMB-KCKLJLPWSA-N. The full InChI is InChI=1S/C70H71N9O8/c1-4-17-65(80)78(41-48-22-24-51(25-23-48)68(82)87-56-26-27-63-59(37-56)58(5-2)60-46-79-64(66(60)75-63)38-62-61(67(79)81)47-86-69(83)70(62,84)6-3)32-15-16-33-85-57-35-49(39-76(42-52-18-7-11-28-71-52)43-53-19-8-12-29-72-53)34-50(36-57)40-77(44-54-20-9-13-30-73-54)45-55-21-10-14-31-74-55/h7-14,18-31,34-38,84H,4-6,15-17,32-33,39-47H2,1-3H3/t70-/m1/s1.
What are the key properties of [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate?
[(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate has a molecular weight of 1166.39 g/mol, XLogP of 10.83, 26 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(19R)-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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-butanoylamino]methyl]benzoate is sourced from PubChem (CID 118528665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).