[(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-(cyclohexanecarbonyl)amino]methyl]benzoate
C73H75N9O8 — CID 118528668
Data last refreshed: (MolForge compound catalog, from PubChem)
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-(cyclohexanecarbonyl)amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)C5CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C73H75N9O8/c1-3-61-62-39-59(28-29-66(62)78-68-63(61)48-82-67(68)40-65-64(70(82)84)49-89-72(86)73(65,87)4-2)90-71(85)54-26-24-50(25-27-54)43-81(69(83)53-18-6-5-7-19-53)34-16-17-35-88-60-37-51(41-79(44-55-20-8-12-30-74-55)45-56-21-9-13-31-75-56)36-52(38-60)42-80(46-57-22-10-14-32-76-57)47-58-23-11-15-33-77-58/h8-15,20-33,36-40,53,87H,3-7,16-19,34-35,41-49H2,1-2H3/t73-/m0/s1
InChIKeyJWQBEUCNFRUQOO-NGUQUMJNSA-N
MW1206.46 g/mol
LogP11.61
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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)amino]methyl]benzoate (PubChem CID 118528668) has the molecular formula C73H75N9O8 and a molecular weight of 1206.46 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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)amino]methyl]benzoate |
|---|---|
| PubChem CID | 118528668 |
| Molecular Formula | C73H75N9O8 |
| Molecular Weight | 1206.46 g/mol |
| Exact Mass | 1205.57 |
| 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-(cyclohexanecarbonyl)amino]methyl]benzoate |
| SMILES | CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)C5CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC |
| InChI | InChI=1S/C73H75N9O8/c1-3-61-62-39-59(28-29-66(62)78-68-63(61)48-82-67(68)40-65-64(70(82)84)49-89-72(86)73(65,87)4-2)90-71(85)54-26-24-50(25-27-54)43-81(69(83)53-18-6-5-7-19-53)34-16-17-35-88-60-37-51(41-79(44-55-20-8-12-30-74-55)45-56-21-9-13-31-75-56)36-52(38-60)42-80(46-57-22-10-14-32-76-57)47-58-23-11-15-33-77-58/h8-15,20-33,36-40,53,87H,3-7,16-19,34-35,41-49H2,1-2H3/t73-/m0/s1 |
| InChIKey | JWQBEUCNFRUQOO-NGUQUMJNSA-N |
| XLogP | 11.61 |
| TPSA | 195.30 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 16 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 90 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1206.46 |
| LogP ≤ 5 | 11.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 16 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)amino]methyl]benzoate (CID 118528668) 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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)amino]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCOc5cc(CN(Cc6ccccn6)Cc6ccccn6)cc(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)C5CCCCC5)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-(cyclohexanecarbonyl)amino]methyl]benzoate?
The InChIKey is JWQBEUCNFRUQOO-NGUQUMJNSA-N. The full InChI is InChI=1S/C73H75N9O8/c1-3-61-62-39-59(28-29-66(62)78-68-63(61)48-82-67(68)40-65-64(70(82)84)49-89-72(86)73(65,87)4-2)90-71(85)54-26-24-50(25-27-54)43-81(69(83)53-18-6-5-7-19-53)34-16-17-35-88-60-37-51(41-79(44-55-20-8-12-30-74-55)45-56-21-9-13-31-75-56)36-52(38-60)42-80(46-57-22-10-14-32-76-57)47-58-23-11-15-33-77-58/h8-15,20-33,36-40,53,87H,3-7,16-19,34-35,41-49H2,1-2H3/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-(cyclohexanecarbonyl)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-(cyclohexanecarbonyl)amino]methyl]benzoate has a molecular weight of 1206.46 g/mol, XLogP of 11.61, 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-(cyclohexanecarbonyl)amino]methyl]benzoate is sourced from PubChem (CID 118528668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 118528668 — identifiers, structure, computed properties (public domain)
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