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

C111H109N9O16 — CID 135035014

IUPAC2-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
SMILESC=CCOc1ccc2cc([C@@H](C)NC(=O)c3cccc(C(=O)N[C@H](C)c4ccc5cc(OCCOCCOCCOc6ccc7cc([C@@H](C)NC(=O)c8cccc(C(=O)N[C@H](C)c9ccc%10cc(OCCOCCOCCOc%11ccc%12cc([C@@H](C)NC(=O)c%13cccc(C(=O)N[C@H](C)c%14ccc%15cc(OCC=C)ccc%15c%14)n%13)ccc%12c%11)ccc%10c9)n8)ccc7c6)ccc5c4)n3)ccc2c1
InChIInChI=1S/C111H109N9O16/c1-9-44-131-94-38-32-82-58-76(20-26-88(82)64-94)70(3)112-106(121)100-14-11-16-102(118-100)108(123)114-72(5)78-22-28-90-66-96(40-34-84(90)60-78)133-54-50-127-46-48-129-52-56-135-98-42-36-86-62-80(24-30-92(86)68-98)74(7)116-110(125)104-18-13-19-105(120-104)111(126)117-75(8)81-25-31-93-69-99(43-37-87(93)63-81)136-57-53-130-49-47-128-51-55-134-97-41-35-85-61-79(23-29-91(85)67-97)73(6)115-109(124)103-17-12-15-101(119-103)107(122)113-71(4)77-21-27-89-65-95(132-45-10-2)39-33-83(89)59-77/h9-43,58-75H,1-2,44-57H2,3-8H3,(H,112,121)(H,113,122)(H,114,123)(H,115,124)(H,116,125)(H,117,126)/t70-,71-,72-,73-,74-,75-/m1/s1
InChIKeyNRFBIQLAJWOBOK-HDUFXPENSA-N
MW1825.14 g/mol
LogP19.85
Rot. Bonds46

About 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

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 (PubChem CID 135035014) has the molecular formula C111H109N9O16 and a molecular weight of 1825.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID135035014
Molecular FormulaC111H109N9O16
Molecular Weight1825.14 g/mol
Exact Mass1823.80
IUPAC Name2-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
SMILESC=CCOc1ccc2cc([C@@H](C)NC(=O)c3cccc(C(=O)N[C@H](C)c4ccc5cc(OCCOCCOCCOc6ccc7cc([C@@H](C)NC(=O)c8cccc(C(=O)N[C@H](C)c9ccc%10cc(OCCOCCOCCOc%11ccc%12cc([C@@H](C)NC(=O)c%13cccc(C(=O)N[C@H](C)c%14ccc%15cc(OCC=C)ccc%15c%14)n%13)ccc%12c%11)ccc%10c9)n8)ccc7c6)ccc5c4)n3)ccc2c1
InChIInChI=1S/C111H109N9O16/c1-9-44-131-94-38-32-82-58-76(20-26-88(82)64-94)70(3)112-106(121)100-14-11-16-102(118-100)108(123)114-72(5)78-22-28-90-66-96(40-34-84(90)60-78)133-54-50-127-46-48-129-52-56-135-98-42-36-86-62-80(24-30-92(86)68-98)74(7)116-110(125)104-18-13-19-105(120-104)111(126)117-75(8)81-25-31-93-69-99(43-37-87(93)63-81)136-57-53-130-49-47-128-51-55-134-97-41-35-85-61-79(23-29-91(85)67-97)73(6)115-109(124)103-17-12-15-101(119-103)107(122)113-71(4)77-21-27-89-65-95(132-45-10-2)39-33-83(89)59-77/h9-43,58-75H,1-2,44-57H2,3-8H3,(H,112,121)(H,113,122)(H,114,123)(H,115,124)(H,116,125)(H,117,126)/t70-,71-,72-,73-,74-,75-/m1/s1
InChIKeyNRFBIQLAJWOBOK-HDUFXPENSA-N
XLogP19.85
TPSA305.57 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds46
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001825.14
LogP ≤ 519.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)-3-methylphenyl]methylamino]-1-oxo-3-pyridin-3-ylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]benzamide
CID 71499168
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-2-methylquinoline-6-carboxamide
CID 122199212
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-6-methoxypyridine-2-carboxamide
CID 122199214
N-[(2-methoxyphenyl)methyl]-6-(4-methylnaphthalen-1-yl)pyridine-2-carboxamide
CID 6096188
N-[(4-methoxyphenyl)methyl]-6-(4-methylnaphthalen-1-yl)pyridine-2-carboxamide
CID 6096189
N-[5-[2-[6-methoxy-7-(2-methoxyethoxy)-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]-2-methylphenyl]quinoline-2-carboxamide
CID 145976071
N-[5-[(E)-3-[4-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethoxy]phenyl]prop-2-enoyl]-2-methylphenyl]quinoline-2-carboxamide
CID 145976272
N-[5-[2-[6-methoxy-7-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,4-dihydro-1H-isoquinolin-2-yl]acetyl]-2-methylphenyl]quinoline-2-carboxamide
CID 145976472
N-[(1S)-1-[6-[[4-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-2-pyridinyl]ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 177202131
(2S)-N-[(1S,2S)-1-benzyl-3-[[3-(tert-butylcarbamoyl)-2-naphthyl]oxy]-2-hydroxy-propyl]-2-(quinoline-2-carbonylamino)butanediamide
CID 460983
Lutetium complex of strand 4
CID 146672038
Lutetium complex of strand 2
CID 146672045

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCOc1ccc2cc([C@@H](C)NC(=O)c3cccc(C(=O)N[C@H](C)c4ccc5cc(OCCOCCOCCOc6ccc7cc([C@@H](C)NC(=O)c8cccc(C(=O)N[C@H](C)c9ccc%10cc(OCCOCCOCCOc%11ccc%12cc([C@@H](C)NC(=O)c%13cccc(C(=O)N[C@H](C)c%14ccc%15cc(OCC=C)ccc%15c%14)n%13)ccc%12c%11)ccc%10c9)n8)ccc7c6)ccc5c4)n3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is NRFBIQLAJWOBOK-HDUFXPENSA-N. The full InChI is InChI=1S/C111H109N9O16/c1-9-44-131-94-38-32-82-58-76(20-26-88(82)64-94)70(3)112-106(121)100-14-11-16-102(118-100)108(123)114-72(5)78-22-28-90-66-96(40-34-84(90)60-78)133-54-50-127-46-48-129-52-56-135-98-42-36-86-62-80(24-30-92(86)68-98)74(7)116-110(125)104-18-13-19-105(120-104)111(126)117-75(8)81-25-31-93-69-99(43-37-87(93)63-81)136-57-53-130-49-47-128-51-55-134-97-41-35-85-61-79(23-29-91(85)67-97)73(6)115-109(124)103-17-12-15-101(119-103)107(122)113-71(4)77-21-27-89-65-95(132-45-10-2)39-33-83(89)59-77/h9-43,58-75H,1-2,44-57H2,3-8H3,(H,112,121)(H,113,122)(H,114,123)(H,115,124)(H,116,125)(H,117,126)/t70-,71-,72-,73-,74-,75-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 1825.14 g/mol, XLogP of 19.85, 46 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135035014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).