N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide

C195H221Cl3N26O17 — CID 163800188

IUPACN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(NCCOCCOCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C75H87ClN10O8.C63H74ClN9O5.C57H60ClN7O4/c76-64-28-26-63(27-29-64)75(32-6-1-7-33-75)74(91)85(51-57-18-22-61(23-19-57)72(89)81-38-42-92-44-45-93-43-39-82-73(90)62-24-20-58(21-25-62)52-86-70(87)30-31-71(86)88)40-12-13-41-94-69-47-59(49-83(53-65-14-2-8-34-77-65)54-66-15-3-9-35-78-66)46-60(48-69)50-84(55-67-16-4-10-36-79-67)56-68-17-5-11-37-80-68;64-55-24-22-54(23-25-55)63(26-6-1-7-27-63)62(75)73(45-50-18-20-53(21-19-50)61(74)70-33-37-77-39-38-76-36-28-65)34-12-13-35-78-60-41-51(43-71(46-56-14-2-8-29-66-56)47-57-15-3-9-30-67-57)40-52(42-60)44-72(48-58-16-4-10-31-68-58)49-59-17-5-11-32-69-59;58-49-24-22-48(23-25-49)57(26-6-1-7-27-57)56(68)65(39-44-18-20-47(21-19-44)55(66)67)32-12-13-33-69-54-35-45(37-63(40-50-14-2-8-28-59-50)41-51-15-3-9-29-60-51)34-46(36-54)38-64(42-52-16-4-10-30-61-52)43-53-17-5-11-31-62-53/h2-5,8-11,14-19,22-23,26-31,34-37,46-48,58,62H,1,6-7,12-13,20-21,24-25,32-33,38-45,49-56H2,(H,81,89)(H,82,90);2-5,8-11,14-25,29-32,40-42H,1,6-7,12-13,26-28,33-39,43-49,65H2,(H,70,74);2-5,8-11,14-25,28-31,34-36H,1,6-7,12-13,26-27,32-33,37-43H2,(H,66,67)
InChIKeyNEGZNUVYQDKLHZ-UHFFFAOYSA-N
MW3307.44 g/mol
LogP32.27
Rot. Bonds89

About N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide

N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide (PubChem CID 163800188) has the molecular formula C195H221Cl3N26O17 and a molecular weight of 3307.44 g/mol. Its IUPAC name is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide
PubChem CID163800188
Molecular FormulaC195H221Cl3N26O17
Molecular Weight3307.44 g/mol
Exact Mass3303.63
IUPAC NameN-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide
SMILESNCCOCCOCCNC(=O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(NCCOCCOCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIInChI=1S/C75H87ClN10O8.C63H74ClN9O5.C57H60ClN7O4/c76-64-28-26-63(27-29-64)75(32-6-1-7-33-75)74(91)85(51-57-18-22-61(23-19-57)72(89)81-38-42-92-44-45-93-43-39-82-73(90)62-24-20-58(21-25-62)52-86-70(87)30-31-71(86)88)40-12-13-41-94-69-47-59(49-83(53-65-14-2-8-34-77-65)54-66-15-3-9-35-78-66)46-60(48-69)50-84(55-67-16-4-10-36-79-67)56-68-17-5-11-37-80-68;64-55-24-22-54(23-25-55)63(26-6-1-7-27-63)62(75)73(45-50-18-20-53(21-19-50)61(74)70-33-37-77-39-38-76-36-28-65)34-12-13-35-78-60-41-51(43-71(46-56-14-2-8-29-66-56)47-57-15-3-9-30-67-57)40-52(42-60)44-72(48-58-16-4-10-31-68-58)49-59-17-5-11-32-69-59;58-49-24-22-48(23-25-49)57(26-6-1-7-27-57)56(68)65(39-44-18-20-47(21-19-44)55(66)67)32-12-13-33-69-54-35-45(37-63(40-50-14-2-8-28-59-50)41-51-15-3-9-29-60-51)34-46(36-54)38-64(42-52-16-4-10-30-61-52)43-53-17-5-11-31-62-53/h2-5,8-11,14-19,22-23,26-31,34-37,46-48,58,62H,1,6-7,12-13,20-21,24-25,32-33,38-45,49-56H2,(H,81,89)(H,82,90);2-5,8-11,14-25,29-32,40-42H,1,6-7,12-13,26-28,33-39,43-49,65H2,(H,70,74);2-5,8-11,14-25,28-31,34-36H,1,6-7,12-13,26-27,32-33,37-43H2,(H,66,67)
InChIKeyNEGZNUVYQDKLHZ-UHFFFAOYSA-N
XLogP32.27
TPSA487.66 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds89
Heavy Atoms241
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003307.44
LogP ≤ 532.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide with MolForge

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Related Compounds

tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 123175383
N-[(1R)-2-(3-chlorophenyl)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-4-fluoro-3-(trifluoromethyl)benzamide;2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetic acid;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-methoxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-(3-methylphenyl)ethyl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 123365881
6-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]hexanoic acid;3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]propanoic acid;(E)-3-[4-[(2S)-2-(5-chloro-2-pyridinyl)-2-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]ethyl]phenyl]prop-2-enoic acid
CID 123897338
2-chloro-N-methyl-5-propan-2-ylbenzamide;2-chloro-4-propan-2-ylaniline;2-chloro-5-propan-2-ylbenzamide;1-(2-chloro-4-propan-2-ylphenyl)propan-1-one;N,N-dimethyl-3-propan-2-ylaniline;1-ethenyl-2-fluoro-4-propan-2-ylbenzene;2-ethenyl-1-fluoro-4-propan-2-ylbenzene;1-ethenyl-4-propan-2-ylbenzene;3-fluoro-N-methyl-5-propan-2-ylbenzamide;(2-fluoro-4-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone;2-fluoro-4-propan-2-ylpyridine;2-methoxy-4-propan-2-ylaniline;3-methoxy-5-propan-2-ylpyridine;methyl 3-propan-2-ylbenzoate;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;(6-propan-2-yl-2-pyridinyl)methanol;4-propan-2-yl-2-(trifluoromethoxy)aniline
CID 159473904
N-[1-(5-chloro-2-pyridinyl)-1-[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]-2-phenylethyl]-4-fluoro-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-fluoro-5-hydroxyphenyl)-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(1,1,2,2-tetrafluoroethoxy)phenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 161118376
tert-butyl 2-[3-[(1S)-1-(5-chloro-2-pyridinyl)-1-[[3-(1,1-difluoroethyl)-4-fluorobenzoyl]amino]-2-phenylethyl]-5-fluorophenoxy]acetate;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-(difluoromethoxy)-5-fluorophenyl]-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-(3-ethoxy-5-fluorophenyl)-2-phenylethyl]-4-methyl-3-(trifluoromethyl)benzamide;N-[(1R)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide;N-[(1S)-1-(5-chloro-2-pyridinyl)-1-[3-fluoro-5-(trifluoromethyl)phenyl]-2-phenylethyl]-3-(1,1-difluoroethyl)-4-fluorobenzamide
CID 161643256
2-[[6-[4-Chloro-3-[3-(dimethylamino)propoxy]phenyl]-5-pyridin-4-ylpyridine-2-carbonyl]amino]adamantane-2-carboxylic acid;hydrochloride
CID 66720951
[(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]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
CID 92136015
[(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-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoate
CID 118528679
[(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
[(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]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoyl]amino]ethoxy]ethoxy]ethylcarbamoyl]benzoate
CID 118534742
[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The IUPAC name of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide (CID 163800188) is N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide.
What is the SMILES notation for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The canonical SMILES for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide is NCCOCCOCCNC(=O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(NCCOCCOCCNC(=O)C1CCC(CN2C(=O)C=CC2=O)CC1)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.O=C(O)c1ccc(CN(CCCCOc2cc(CN(Cc3ccccn3)Cc3ccccn3)cc(CN(Cc3ccccn3)Cc3ccccn3)c2)C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1.
What is the InChIKey of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide?
The InChIKey is NEGZNUVYQDKLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H87ClN10O8.C63H74ClN9O5.C57H60ClN7O4/c76-64-28-26-63(27-29-64)75(32-6-1-7-33-75)74(91)85(51-57-18-22-61(23-19-57)72(89)81-38-42-92-44-45-93-43-39-82-73(90)62-24-20-58(21-25-62)52-86-70(87)30-31-71(86)88)40-12-13-41-94-69-47-59(49-83(53-65-14-2-8-34-77-65)54-66-15-3-9-35-78-66)46-60(48-69)50-84(55-67-16-4-10-36-79-67)56-68-17-5-11-37-80-68;64-55-24-22-54(23-25-55)63(26-6-1-7-27-63)62(75)73(45-50-18-20-53(21-19-50)61(74)70-33-37-77-39-38-76-36-28-65)34-12-13-35-78-60-41-51(43-71(46-56-14-2-8-29-66-56)47-57-15-3-9-30-67-57)40-52(42-60)44-72(48-58-16-4-10-31-68-58)49-59-17-5-11-32-69-59;58-49-24-22-48(23-25-49)57(26-6-1-7-27-57)56(68)65(39-44-18-20-47(21-19-44)55(66)67)32-12-13-33-69-54-35-45(37-63(40-50-14-2-8-28-59-50)41-51-15-3-9-29-60-51)34-46(36-54)38-64(42-52-16-4-10-30-61-52)43-53-17-5-11-31-62-53/h2-5,8-11,14-19,22-23,26-31,34-37,46-48,58,62H,1,6-7,12-13,20-21,24-25,32-33,38-45,49-56H2,(H,81,89)(H,82,90);2-5,8-11,14-25,29-32,40-42H,1,6-7,12-13,26-28,33-39,43-49,65H2,(H,70,74);2-5,8-11,14-25,28-31,34-36H,1,6-7,12-13,26-27,32-33,37-43H2,(H,66,67).
What are the key properties of N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide?
N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide has a molecular weight of 3307.44 g/mol, XLogP of 32.27, 89 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzamide;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]benzoic acid;4-[[4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]butyl-[1-(4-chlorophenyl)cyclohexanecarbonyl]amino]methyl]-N-[2-[2-[2-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]ethoxy]ethoxy]ethyl]benzamide is sourced from PubChem (CID 163800188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).