[(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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate

C75H76N14O10 — CID 121474170

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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
InChIInChI=1S/C75H76N14O10/c1-3-61-62-38-59(23-24-66(62)83-70-63(61)47-89-67(70)39-65-64(72(89)93)49-98-74(95)75(65,96)4-2)99-73(94)53-17-15-16-52(37-53)71(92)82-32-31-81-69(91)48-88-46-58(84-85-88)22-25-68(90)80-30-13-14-33-97-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,96H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92)/t75-/m1/s1
InChIKeyZBFULXTYLNGXTL-QWAKZSJJSA-N
MW1333.52 g/mol
LogP7.89
Rot. Bonds31

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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate (PubChem CID 121474170) has the molecular formula C75H76N14O10 and a molecular weight of 1333.52 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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
PubChem CID121474170
Molecular FormulaC75H76N14O10
Molecular Weight1333.52 g/mol
Exact Mass1332.59
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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC
InChIInChI=1S/C75H76N14O10/c1-3-61-62-38-59(23-24-66(62)83-70-63(61)47-89-67(70)39-65-64(72(89)93)49-98-74(95)75(65,96)4-2)99-73(94)53-17-15-16-52(37-53)71(92)82-32-31-81-69(91)48-88-46-58(84-85-88)22-25-68(90)80-30-13-14-33-97-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,96H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92)/t75-/m1/s1
InChIKeyZBFULXTYLNGXTL-QWAKZSJJSA-N
XLogP7.89
TPSA293.00 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds31
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001333.52
LogP ≤ 57.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate (CID 121474170) 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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4cccc(C(=O)NCCNC(=O)Cn5cc(CCC(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)nn5)c4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@@]3(O)CC.
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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate?
The InChIKey is ZBFULXTYLNGXTL-QWAKZSJJSA-N. The full InChI is InChI=1S/C75H76N14O10/c1-3-61-62-38-59(23-24-66(62)83-70-63(61)47-89-67(70)39-65-64(72(89)93)49-98-74(95)75(65,96)4-2)99-73(94)53-17-15-16-52(37-53)71(92)82-32-31-81-69(91)48-88-46-58(84-85-88)22-25-68(90)80-30-13-14-33-97-60-35-50(40-86(42-54-18-5-9-26-76-54)43-55-19-6-10-27-77-55)34-51(36-60)41-87(44-56-20-7-11-28-78-56)45-57-21-8-12-29-79-57/h5-12,15-21,23-24,26-29,34-39,46,96H,3-4,13-14,22,25,30-33,40-45,47-49H2,1-2H3,(H,80,90)(H,81,91)(H,82,92)/t75-/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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate has a molecular weight of 1333.52 g/mol, XLogP of 7.89, 31 rotatable bonds, 4 hydrogen bond donors, and 21 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] 3-[2-[[2-[4-[3-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylamino]-3-oxopropyl]triazol-1-yl]acetyl]amino]ethylcarbamoyl]benzoate is sourced from PubChem (CID 121474170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).