[(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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

C85H87ClN10O11 — CID 118528695

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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCCC(=O)NC(Cc5cc(CN(Cc6ccccn6)Cc6ccccn6)c(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)OC)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C85H87ClN10O11/c1-4-68-69-45-67(33-34-73(69)92-77-70(68)54-96-75(77)46-72-71(79(96)99)55-106-83(103)85(72,104)5-2)107-80(100)58-27-25-56(26-28-58)47-95(82(102)84(35-13-7-14-36-84)61-29-31-62(86)32-30-61)41-19-6-8-24-76(97)91-74(81(101)105-3)44-57-42-59(48-93(50-63-20-9-15-37-87-63)51-64-21-10-16-38-88-64)78(98)60(43-57)49-94(52-65-22-11-17-39-89-65)53-66-23-12-18-40-90-66/h9-12,15-18,20-23,25-34,37-40,42-43,45-46,74,98,104H,4-8,13-14,19,24,35-36,41,44,47-55H2,1-3H3,(H,91,97)/t74?,85-/m0/s1
InChIKeyNPCXQYASXRKFTG-QIKXLAILSA-N
MW1460.14 g/mol
LogP12.90
Rot. Bonds30

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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (PubChem CID 118528695) has the molecular formula C85H87ClN10O11 and a molecular weight of 1460.14 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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
PubChem CID118528695
Molecular FormulaC85H87ClN10O11
Molecular Weight1460.14 g/mol
Exact Mass1458.62
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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCCC(=O)NC(Cc5cc(CN(Cc6ccccn6)Cc6ccccn6)c(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)OC)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C85H87ClN10O11/c1-4-68-69-45-67(33-34-73(69)92-77-70(68)54-96-75(77)46-72-71(79(96)99)55-106-83(103)85(72,104)5-2)107-80(100)58-27-25-56(26-28-58)47-95(82(102)84(35-13-7-14-36-84)61-29-31-62(86)32-30-61)41-19-6-8-24-76(97)91-74(81(101)105-3)44-57-42-59(48-93(50-63-20-9-15-37-87-63)51-64-21-10-16-38-88-64)78(98)60(43-57)49-94(52-65-22-11-17-39-89-65)53-66-23-12-18-40-90-66/h9-12,15-18,20-23,25-34,37-40,42-43,45-46,74,98,104H,4-8,13-14,19,24,35-36,41,44,47-55H2,1-3H3,(H,91,97)/t74?,85-/m0/s1
InChIKeyNPCXQYASXRKFTG-QIKXLAILSA-N
XLogP12.90
TPSA261.70 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001460.14
LogP ≤ 512.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate 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] 4-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (CID 118528695) 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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCCCCC(=O)NC(Cc5cc(CN(Cc6ccccn6)Cc6ccccn6)c(O)c(CN(Cc6ccccn6)Cc6ccccn6)c5)C(=O)OC)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
The InChIKey is NPCXQYASXRKFTG-QIKXLAILSA-N. The full InChI is InChI=1S/C85H87ClN10O11/c1-4-68-69-45-67(33-34-73(69)92-77-70(68)54-96-75(77)46-72-71(79(96)99)55-106-83(103)85(72,104)5-2)107-80(100)58-27-25-56(26-28-58)47-95(82(102)84(35-13-7-14-36-84)61-29-31-62(86)32-30-61)41-19-6-8-24-76(97)91-74(81(101)105-3)44-57-42-59(48-93(50-63-20-9-15-37-87-63)51-64-21-10-16-38-88-64)78(98)60(43-57)49-94(52-65-22-11-17-39-89-65)53-66-23-12-18-40-90-66/h9-12,15-18,20-23,25-34,37-40,42-43,45-46,74,98,104H,4-8,13-14,19,24,35-36,41,44,47-55H2,1-3H3,(H,91,97)/t74?,85-/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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate has a molecular weight of 1460.14 g/mol, XLogP of 12.90, 30 rotatable bonds, 3 hydrogen bond donors, and 19 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-[[[6-[[3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-methoxy-1-oxopropan-2-yl]amino]-6-oxohexyl]-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118528695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).