N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid

C195H262N8O32 — CID 159505579

IUPACN-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
SMILESCC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCCc1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.CC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc(CCCOCCOCCOCCOCCC(C)C)c4ccccc34)c2)c1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc4cc(CCCOCCOCCOCCOCCC(C)(C)C)ccc4c3)c2)c1
InChIInChI=1S/C51H70N2O8.C49H66N2O8.C48H64N2O8.C47H62N2O8/c1-37(2)50(53-49(56)15-11-8-12-43-34-38(3)22-24-52-43)47(55)36-42(35-39(4)54)40-16-18-41(19-17-40)44-20-21-48(46-14-10-9-13-45(44)46)61-33-32-60-31-30-59-29-28-58-27-26-57-25-23-51(5,6)7;1-36-21-23-50-42(33-36)11-7-10-14-48(54)51-38(3)46(53)35-41(34-37(2)52)39-15-17-40(18-16-39)43-19-20-47(45-13-9-8-12-44(43)45)59-32-31-58-30-29-57-28-27-56-26-25-55-24-22-49(4,5)6;1-36-18-20-49-44(29-36)12-5-6-13-46(52)50-35-45(51)33-43(34-47(53)54)39-11-7-10-38(31-39)42-17-16-40-30-37(14-15-41(40)32-42)9-8-21-55-23-25-57-27-28-58-26-24-56-22-19-48(2,3)4;1-35(2)20-23-55-25-27-57-29-28-56-26-24-54-22-9-12-37-17-18-44(45-15-6-5-14-43(37)45)39-11-8-10-38(31-39)40(33-47(52)53)32-42(50)34-49-46(51)16-7-4-13-41-30-36(3)19-21-48-41/h9-10,13-14,16-22,24,34,37,42,50H,8,11-12,15,23,25-33,35-36H2,1-7H3,(H,53,56);8-9,12-13,15-21,23,33,38,41H,7,10-11,14,22,24-32,34-35H2,1-6H3,(H,51,54);7,10-11,14-18,20,29-32,43H,5-6,8-9,12-13,19,21-28,33-35H2,1-4H3,(H,50,52)(H,53,54);5-6,8,10-11,14-15,17-19,21,30-31,35,40H,4,7,9,12-13,16,20,22-29,32-34H2,1-3H3,(H,49,51)(H,52,53)/t42-,50+;38-,41+;43-;40-/m1000/s1
InChIKeyLZYDBWUUEZCPRM-IZAMDJMNSA-N
MW3230.26 g/mol
LogP35.69
Rot. Bonds114

About N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid

N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (PubChem CID 159505579) has the molecular formula C195H262N8O32 and a molecular weight of 3230.26 g/mol. Its IUPAC name is N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.

Molecular Properties

Compound NameN-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
PubChem CID159505579
Molecular FormulaC195H262N8O32
Molecular Weight3230.26 g/mol
Exact Mass3227.91
IUPAC NameN-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid
SMILESCC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCCc1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.CC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc(CCCOCCOCCOCCOCCC(C)C)c4ccccc34)c2)c1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc4cc(CCCOCCOCCOCCOCCC(C)(C)C)ccc4c3)c2)c1
InChIInChI=1S/C51H70N2O8.C49H66N2O8.C48H64N2O8.C47H62N2O8/c1-37(2)50(53-49(56)15-11-8-12-43-34-38(3)22-24-52-43)47(55)36-42(35-39(4)54)40-16-18-41(19-17-40)44-20-21-48(46-14-10-9-13-45(44)46)61-33-32-60-31-30-59-29-28-58-27-26-57-25-23-51(5,6)7;1-36-21-23-50-42(33-36)11-7-10-14-48(54)51-38(3)46(53)35-41(34-37(2)52)39-15-17-40(18-16-39)43-19-20-47(45-13-9-8-12-44(43)45)59-32-31-58-30-29-57-28-27-56-26-25-55-24-22-49(4,5)6;1-36-18-20-49-44(29-36)12-5-6-13-46(52)50-35-45(51)33-43(34-47(53)54)39-11-7-10-38(31-39)42-17-16-40-30-37(14-15-41(40)32-42)9-8-21-55-23-25-57-27-28-58-26-24-56-22-19-48(2,3)4;1-35(2)20-23-55-25-27-57-29-28-56-26-24-54-22-9-12-37-17-18-44(45-15-6-5-14-43(37)45)39-11-8-10-38(31-39)40(33-47(52)53)32-42(50)34-49-46(51)16-7-4-13-41-30-36(3)19-21-48-41/h9-10,13-14,16-22,24,34,37,42,50H,8,11-12,15,23,25-33,35-36H2,1-7H3,(H,53,56);8-9,12-13,15-21,23,33,38,41H,7,10-11,14,22,24-32,34-35H2,1-6H3,(H,51,54);7,10-11,14-18,20,29-32,43H,5-6,8-9,12-13,19,21-28,33-35H2,1-4H3,(H,50,52)(H,53,54);5-6,8,10-11,14-15,17-19,21,30-31,35,40H,4,7,9,12-13,16,20,22-29,32-34H2,1-3H3,(H,49,51)(H,52,53)/t42-,50+;38-,41+;43-;40-/m1000/s1
InChIKeyLZYDBWUUEZCPRM-IZAMDJMNSA-N
XLogP35.69
TPSA511.12 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds114
Heavy Atoms235
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003230.26
LogP ≤ 535.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate;dihydrochloride
CID 54771363
pyridin-2-ylmethyl (2R)-6-amino-2-[4-[1-[2-[4-[[(2R)-6-amino-1-oxo-1-(pyridin-2-ylmethoxy)hexan-2-yl]amino]-4-oxobutoxy]naphthalen-1-yl]naphthalen-2-yl]oxybutanoylamino]hexanoate
CID 54771364
lithium;(3S,6S)-10-amino-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxodecanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-10-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxodecanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 157315317
lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxo-7-phenylheptanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxo-7-phenylheptanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 157625826
lithium;(3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3R)-3-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 158252724
lithium;(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 159150074
lithium;(3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;methyl (3S)-3-[4-[4-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxohexanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 159284246
(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(7-heptoxyisoquinolin-3-yl)phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-methyl-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[5-(4-heptoxyphenyl)-4-(trifluoromethyl)-2-pyridinyl]phenyl]propanoic acid;(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-(6-heptoxyquinolin-2-yl)phenyl]propanoic acid;methane
CID 159664981
lithium;(3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxononanoic acid;methyl (3S,6S)-3-[4-[4-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-8-methyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl-(4-methyl-2-pyridinyl)amino]butanoylamino]-5-oxononanoate;2,2,2-trifluoroacetaldehyde;hydroxide
CID 159732294
2-amino-3-pyridin-2-ylpropanoic acid;2-amino-3-pyridin-2-ylpropan-1-ol;tert-butyl N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)carbamate;N-(2-hydroxy-1-pyridin-3-ylethyl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 161313516
2-amino-3-pyridin-2-ylpropanoic acid;2-amino-3-pyridin-2-ylpropan-1-ol;tert-butyl N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)carbamate;N-(1-hydroxy-3-pyridin-2-ylpropan-2-yl)-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-2-ylpropanoic acid;5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxylic acid
CID 167661342
2-N,6-N-bis[(1R)-1-[6-[2-[2-[2-[6-[(1R)-1-[[6-[[(1R)-1-(6-prop-2-enoxynaphthalen-2-yl)ethyl]carbamoyl]pyridine-2-carbonyl]amino]ethyl]naphthalen-2-yl]oxyethoxy]ethoxy]ethoxy]naphthalen-2-yl]ethyl]pyridine-2,6-dicarboxamide
CID 135035014

Frequently Asked Questions

What is the IUPAC name of N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?
The IUPAC name of N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid (CID 159505579) is N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid.
What is the SMILES notation for N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?
The canonical SMILES for N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is CC(=O)C[C@H](CC(=O)[C@@H](NC(=O)CCCCc1cc(C)ccn1)C(C)C)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.CC(=O)C[C@H](CC(=O)[C@H](C)NC(=O)CCCCc1cc(C)ccn1)c1ccc(-c2ccc(OCCOCCOCCOCCOCCC(C)(C)C)c3ccccc23)cc1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc(CCCOCCOCCOCCOCCC(C)C)c4ccccc34)c2)c1.Cc1ccnc(CCCCC(=O)NCC(=O)C[C@@H](CC(=O)O)c2cccc(-c3ccc4cc(CCCOCCOCCOCCOCCC(C)(C)C)ccc4c3)c2)c1.
What is the InChIKey of N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?
The InChIKey is LZYDBWUUEZCPRM-IZAMDJMNSA-N. The full InChI is InChI=1S/C51H70N2O8.C49H66N2O8.C48H64N2O8.C47H62N2O8/c1-37(2)50(53-49(56)15-11-8-12-43-34-38(3)22-24-52-43)47(55)36-42(35-39(4)54)40-16-18-41(19-17-40)44-20-21-48(46-14-10-9-13-45(44)46)61-33-32-60-31-30-59-29-28-58-27-26-57-25-23-51(5,6)7;1-36-21-23-50-42(33-36)11-7-10-14-48(54)51-38(3)46(53)35-41(34-37(2)52)39-15-17-40(18-16-39)43-19-20-47(45-13-9-8-12-44(43)45)59-32-31-58-30-29-57-28-27-56-26-25-55-24-22-49(4,5)6;1-36-18-20-49-44(29-36)12-5-6-13-46(52)50-35-45(51)33-43(34-47(53)54)39-11-7-10-38(31-39)42-17-16-40-30-37(14-15-41(40)32-42)9-8-21-55-23-25-57-27-28-58-26-24-56-22-19-48(2,3)4;1-35(2)20-23-55-25-27-57-29-28-56-26-24-54-22-9-12-37-17-18-44(45-15-6-5-14-43(37)45)39-11-8-10-38(31-39)40(33-47(52)53)32-42(50)34-49-46(51)16-7-4-13-41-30-36(3)19-21-48-41/h9-10,13-14,16-22,24,34,37,42,50H,8,11-12,15,23,25-33,35-36H2,1-7H3,(H,53,56);8-9,12-13,15-21,23,33,38,41H,7,10-11,14,22,24-32,34-35H2,1-6H3,(H,51,54);7,10-11,14-18,20,29-32,43H,5-6,8-9,12-13,19,21-28,33-35H2,1-4H3,(H,50,52)(H,53,54);5-6,8,10-11,14-15,17-19,21,30-31,35,40H,4,7,9,12-13,16,20,22-29,32-34H2,1-3H3,(H,49,51)(H,52,53)/t42-,50+;38-,41+;43-;40-/m1000/s1.
What are the key properties of N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid?
N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid has a molecular weight of 3230.26 g/mol, XLogP of 35.69, 114 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,5R)-5-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-3,7-dioxooctan-2-yl]-5-(4-methyl-2-pyridinyl)pentanamide;N-[(3S,6R)-6-[4-[4-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]naphthalen-1-yl]phenyl]-2-methyl-4,8-dioxononan-3-yl]-5-(4-methyl-2-pyridinyl)pentanamide;(3S)-3-[3-[6-[3-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-2-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid;(3S)-3-[3-[4-[3-[2-[2-[2-(3-methylbutoxy)ethoxy]ethoxy]ethoxy]propyl]naphthalen-1-yl]phenyl]-6-[5-(4-methyl-2-pyridinyl)pentanoylamino]-5-oxohexanoic acid is sourced from PubChem (CID 159505579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).