[(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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate

C73H68BrN9O8 — CID 118528667

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] 4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(Br)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C73H68BrN9O8/c1-3-61-62-38-59(27-28-66(62)79-68-63(61)47-83-67(68)39-65-64(70(83)85)48-90-72(87)73(65,88)4-2)91-71(86)53-21-19-49(20-22-53)42-82(69(84)52-23-25-54(74)26-24-52)33-13-14-34-89-60-36-50(40-80(43-55-15-5-9-29-75-55)44-56-16-6-10-30-76-56)35-51(37-60)41-81(45-57-17-7-11-31-77-57)46-58-18-8-12-32-78-58/h5-12,15-32,35-39,88H,3-4,13-14,33-34,40-48H2,1-2H3/t73-/m0/s1
InChIKeyCLAUWVOLVFUNRB-NGUQUMJNSA-N
MW1279.31 g/mol
LogP12.11
Rot. Bonds25

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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate

[(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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate (PubChem CID 118528667) has the molecular formula C73H68BrN9O8 and a molecular weight of 1279.31 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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate.

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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate
PubChem CID118528667
Molecular FormulaC73H68BrN9O8
Molecular Weight1279.31 g/mol
Exact Mass1277.44
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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(Br)cc5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C73H68BrN9O8/c1-3-61-62-38-59(27-28-66(62)79-68-63(61)47-83-67(68)39-65-64(70(83)85)48-90-72(87)73(65,88)4-2)91-71(86)53-21-19-49(20-22-53)42-82(69(84)52-23-25-54(74)26-24-52)33-13-14-34-89-60-36-50(40-80(43-55-15-5-9-29-75-55)44-56-16-6-10-30-76-56)35-51(37-60)41-81(45-57-17-7-11-31-77-57)46-58-18-8-12-32-78-58/h5-12,15-32,35-39,88H,3-4,13-14,33-34,40-48H2,1-2H3/t73-/m0/s1
InChIKeyCLAUWVOLVFUNRB-NGUQUMJNSA-N
XLogP12.11
TPSA195.30 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.31
LogP ≤ 512.11
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 [(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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate?
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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate (CID 118528667) 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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate.
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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate?
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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)c5ccc(Br)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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate?
The InChIKey is CLAUWVOLVFUNRB-NGUQUMJNSA-N. The full InChI is InChI=1S/C73H68BrN9O8/c1-3-61-62-38-59(27-28-66(62)79-68-63(61)47-83-67(68)39-65-64(70(83)85)48-90-72(87)73(65,88)4-2)91-71(86)53-21-19-49(20-22-53)42-82(69(84)52-23-25-54(74)26-24-52)33-13-14-34-89-60-36-50(40-80(43-55-15-5-9-29-75-55)44-56-16-6-10-30-76-56)35-51(37-60)41-81(45-57-17-7-11-31-77-57)46-58-18-8-12-32-78-58/h5-12,15-32,35-39,88H,3-4,13-14,33-34,40-48H2,1-2H3/t73-/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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate?
[(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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate has a molecular weight of 1279.31 g/mol, XLogP of 12.11, 25 rotatable bonds, 1 hydrogen bond donors, and 16 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-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-(4-bromobenzoyl)amino]methyl]benzoate is sourced from PubChem (CID 118528667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).