13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)

C155H214N22O16 — CID 167570514

IUPAC13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)
SMILESC.C.C.C.C.C.CC(C)(C)CCOCCCC(=O)CCCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C
InChIInChI=1S/C51H66N6O4.2C49H62N8O6.6CH4/c1-51(2,3)25-32-60-30-16-24-49(59)23-15-22-48(58)21-5-4-14-31-61-50-34-42(36-56(38-44-17-6-10-26-52-44)39-45-18-7-11-27-53-45)33-43(35-50)37-57(40-46-19-8-12-28-54-46)41-47-20-9-13-29-55-47;2*1-49(2,3)20-26-63-27-25-54-45(58)18-13-19-46(59)55-44(48(61)62-4)30-37-28-38(31-56(33-40-14-5-9-21-50-40)34-41-15-6-10-22-51-41)47(60)39(29-37)32-57(35-42-16-7-11-23-52-42)36-43-17-8-12-24-53-43;;;;;;/h6-13,17-20,26-29,33-35H,4-5,14-16,21-25,30-32,36-41H2,1-3H3;2*5-12,14-17,21-24,28-29,44,60H,13,18-20,25-27,30-36H2,1-4H3,(H,54,58)(H,55,59);6*1H4
InChIKeyFVSCLMNFDWQWSB-UHFFFAOYSA-N
MW2641.55 g/mol
LogP26.60
Rot. Bonds79

About 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)

13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) (PubChem CID 167570514) has the molecular formula C155H214N22O16 and a molecular weight of 2641.55 g/mol. Its IUPAC name is 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate).

Molecular Properties

Compound Name13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)
PubChem CID167570514
Molecular FormulaC155H214N22O16
Molecular Weight2641.55 g/mol
Exact Mass2639.66
IUPAC Name13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)
SMILESC.C.C.C.C.C.CC(C)(C)CCOCCCC(=O)CCCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C
InChIInChI=1S/C51H66N6O4.2C49H62N8O6.6CH4/c1-51(2,3)25-32-60-30-16-24-49(59)23-15-22-48(58)21-5-4-14-31-61-50-34-42(36-56(38-44-17-6-10-26-52-44)39-45-18-7-11-27-53-45)33-43(35-50)37-57(40-46-19-8-12-28-54-46)41-47-20-9-13-29-55-47;2*1-49(2,3)20-26-63-27-25-54-45(58)18-13-19-46(59)55-44(48(61)62-4)30-37-28-38(31-56(33-40-14-5-9-21-50-40)34-41-15-6-10-22-51-41)47(60)39(29-37)32-57(35-42-16-7-11-23-52-42)36-43-17-8-12-24-53-43;;;;;;/h6-13,17-20,26-29,33-35H,4-5,14-16,21-25,30-32,36-41H2,1-3H3;2*5-12,14-17,21-24,28-29,44,60H,13,18-20,25-27,30-36H2,1-4H3,(H,54,58)(H,55,59);6*1H4
InChIKeyFVSCLMNFDWQWSB-UHFFFAOYSA-N
XLogP26.60
TPSA454.64 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds79
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002641.55
LogP ≤ 526.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) with MolForge

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Related Compounds

tert-butyl N-[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate
CID 139212377
Boc-DpaTyr-OMe
CID 101404435
(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid;(2S)-N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2R)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide
CID 158710621
(2R)-2-(5,5-dimethyl-2-oxopiperidin-1-yl)-N-[(1S)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methylpentanamide;3-[5-(2,6-dimethylphenyl)-6-methyl-3-pyridinyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid;(2S)-N-[(1R)-1-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(2R)-N-[(1S)-1-[5-(2-methoxy-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-(4-methyl-2-oxo-1-pyridinyl)pentanamide;(3S)-3-[3-(2-methylphenyl)phenyl]-3-[[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]propanoic acid
CID 159967865
(2S)-2-[5-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methyl-N-[(1S)-1-[3-(2-methylphenyl)phenyl]-3-oxobutyl]pentanamide;(3S)-3-[[(2S)-2-[2-[(dimethylamino)methyl]-6-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,4-dimethyl-3-pyridinyl)-3-pyridinyl]propanoic acid;(3S)-3-[[(2S)-2-[2-[(dimethylamino)methyl]-6-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(4-methoxy-2,6-dimethylphenyl)-3-pyridinyl]propanoic acid;(3S)-3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[(2S)-2-[5-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-oxo-1-pyridinyl]butanoyl]amino]propanoic acid;(2S)-N-[(1S)-1-[5-(2-fluoro-6-methylphenyl)-3-pyridinyl]-3-oxobutyl]-4-methyl-2-[5-[2-(methylamino)ethyl]-2-oxo-1-pyridinyl]pentanamide
CID 167701984
Boc-DpaTyr-betaAla-DpaTyr-OMe
CID 134827820
H-DpaTyr-betaAla-DpaTyr-OMe
CID 134827851
3-[(2E)-4-(Dimethylamino)-2-butenamido]benzoyl-DpaTyr-betaAla-DpaTyr-OMe
CID 134827862
tert-butyl N-[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-[[2-[[4-[[2-[5-[2-[(Z)-(1-difluoroboranyl-4-iodo-3,5-dimethylpyrrol-2-yl)-(4-iodo-3,5-dimethylpyrrol-2-ylidene)methyl]phenoxy]pentanoylamino]acetyl]amino]cyclohexyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]carbamate;tetrakis(nickel(2+))
CID 139249457
2-[[2-[[(2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetyl]amino]acetic acid
CID 139249459
tert-butyl N-[(2S)-1-[[2-[[2-[[(2S)-1-[[2-[[4-[(2-azidoacetyl)amino]cyclohexyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-1-oxopropan-2-yl]carbamate
CID 139249462
zinc;methyl (2S)-3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[2-(pyren-1-ylmethoxy)acetyl]amino]propanoate;zinc
CID 139253216

Frequently Asked Questions

What is the IUPAC name of 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?
The IUPAC name of 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) (CID 167570514) is 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate).
What is the SMILES notation for 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?
The canonical SMILES for 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) is C.C.C.C.C.C.CC(C)(C)CCOCCCC(=O)CCCC(=O)CCCCCOc1cc(CN(Cc2ccccn2)Cc2ccccn2)cc(CN(Cc2ccccn2)Cc2ccccn2)c1.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.COC(=O)C(Cc1cc(CN(Cc2ccccn2)Cc2ccccn2)c(O)c(CN(Cc2ccccn2)Cc2ccccn2)c1)NC(=O)CCCC(=O)NCCOCCC(C)(C)C.
What is the InChIKey of 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?
The InChIKey is FVSCLMNFDWQWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H66N6O4.2C49H62N8O6.6CH4/c1-51(2,3)25-32-60-30-16-24-49(59)23-15-22-48(58)21-5-4-14-31-61-50-34-42(36-56(38-44-17-6-10-26-52-44)39-45-18-7-11-27-53-45)33-43(35-50)37-57(40-46-19-8-12-28-54-46)41-47-20-9-13-29-55-47;2*1-49(2,3)20-26-63-27-25-54-45(58)18-13-19-46(59)55-44(48(61)62-4)30-37-28-38(31-56(33-40-14-5-9-21-50-40)34-41-15-6-10-22-51-41)47(60)39(29-37)32-57(35-42-16-7-11-23-52-42)36-43-17-8-12-24-53-43;;;;;;/h6-13,17-20,26-29,33-35H,4-5,14-16,21-25,30-32,36-41H2,1-3H3;2*5-12,14-17,21-24,28-29,44,60H,13,18-20,25-27,30-36H2,1-4H3,(H,54,58)(H,55,59);6*1H4.
What are the key properties of 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate)?
13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) has a molecular weight of 2641.55 g/mol, XLogP of 26.60, 79 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenoxy]-1-(3,3-dimethylbutoxy)tridecane-4,8-dione;methane;bis(methyl 3-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2-[[5-[2-(3,3-dimethylbutoxy)ethylamino]-5-oxopentanoyl]amino]propanoate) is sourced from PubChem (CID 167570514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).