[(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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate

C93H96ClN11O12 — CID 118534758

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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(C(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)cc5)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C93H96ClN11O12/c1-3-78-79-53-76(34-35-83(79)101-85-80(78)62-105-84(85)54-82-81(88(105)108)63-116-91(111)93(82,112)4-2)117-89(109)69-24-22-64(23-25-69)57-104(90(110)92(36-10-5-11-37-92)70-30-32-71(94)33-31-70)44-47-114-49-48-113-46-43-100-87(107)68-28-26-67(27-29-68)86(106)99-42-16-17-45-115-77-51-65(55-102(58-72-18-6-12-38-95-72)59-73-19-7-13-39-96-73)50-66(52-77)56-103(60-74-20-8-14-40-97-74)61-75-21-9-15-41-98-75/h6-9,12-15,18-35,38-41,50-54,112H,3-5,10-11,16-17,36-37,42-49,55-63H2,1-2H3,(H,99,106)(H,100,107)/t93-/m0/s1
InChIKeyPNIFQRPAOMHDHH-OMFLTLASSA-N
MW1595.31 g/mol
LogP13.78
Rot. Bonds37

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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (PubChem CID 118534758) has the molecular formula C93H96ClN11O12 and a molecular weight of 1595.31 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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
PubChem CID118534758
Molecular FormulaC93H96ClN11O12
Molecular Weight1595.31 g/mol
Exact Mass1593.69
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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
SMILESCCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(C(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)cc5)C(=O)C5(c6ccc(Cl)cc6)CCCCC5)cc4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC
InChIInChI=1S/C93H96ClN11O12/c1-3-78-79-53-76(34-35-83(79)101-85-80(78)62-105-84(85)54-82-81(88(105)108)63-116-91(111)93(82,112)4-2)117-89(109)69-24-22-64(23-25-69)57-104(90(110)92(36-10-5-11-37-92)70-30-32-71(94)33-31-70)44-47-114-49-48-113-46-43-100-87(107)68-28-26-67(27-29-68)86(106)99-42-16-17-45-115-77-51-65(55-102(58-72-18-6-12-38-95-72)59-73-19-7-13-39-96-73)50-66(52-77)56-103(60-74-20-8-14-40-97-74)61-75-21-9-15-41-98-75/h6-9,12-15,18-35,38-41,50-54,112H,3-5,10-11,16-17,36-37,42-49,55-63H2,1-2H3,(H,99,106)(H,100,107)/t93-/m0/s1
InChIKeyPNIFQRPAOMHDHH-OMFLTLASSA-N
XLogP13.78
TPSA271.96 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds37
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001595.31
LogP ≤ 513.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate (CID 118534758) 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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is CCc1c2c(nc3ccc(OC(=O)c4ccc(CN(CCOCCOCCNC(=O)c5ccc(C(=O)NCCCCOc6cc(CN(Cc7ccccn7)Cc7ccccn7)cc(CN(Cc7ccccn7)Cc7ccccn7)c6)cc5)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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate?
The InChIKey is PNIFQRPAOMHDHH-OMFLTLASSA-N. The full InChI is InChI=1S/C93H96ClN11O12/c1-3-78-79-53-76(34-35-83(79)101-85-80(78)62-105-84(85)54-82-81(88(105)108)63-116-91(111)93(82,112)4-2)117-89(109)69-24-22-64(23-25-69)57-104(90(110)92(36-10-5-11-37-92)70-30-32-71(94)33-31-70)44-47-114-49-48-113-46-43-100-87(107)68-28-26-67(27-29-68)86(106)99-42-16-17-45-115-77-51-65(55-102(58-72-18-6-12-38-95-72)59-73-19-7-13-39-96-73)50-66(52-77)56-103(60-74-20-8-14-40-97-74)61-75-21-9-15-41-98-75/h6-9,12-15,18-35,38-41,50-54,112H,3-5,10-11,16-17,36-37,42-49,55-63H2,1-2H3,(H,99,106)(H,100,107)/t93-/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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate has a molecular weight of 1595.31 g/mol, XLogP of 13.78, 37 rotatable bonds, 3 hydrogen bond donors, and 20 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-[[2-[2-[2-[[4-[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butylcarbamoyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate is sourced from PubChem (CID 118534758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).