ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate

C82H134N6O14 — CID 10866190

IUPACethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)NCCOCCOCCOc1cc(CN(CC(=O)OCC)CC(=O)OCC)nc(CN(CC(=O)OCC)CC(=O)OCC)c1
InChIInChI=1S/C82H134N6O14/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-76(89)84-65-75(86-77(90)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2)82(95)83-57-58-96-59-60-97-61-62-102-74-63-72(66-87(68-78(91)98-9-3)69-79(92)99-10-4)85-73(64-74)67-88(70-80(93)100-11-5)71-81(94)101-12-6/h63-64,75H,7-32,41-62,65-71H2,1-6H3,(H,83,95)(H,84,89)(H,86,90)
InChIKeyBPZPQYKQLNCPDK-UHFFFAOYSA-N
MW1428.00 g/mol
LogP13.94
Rot. Bonds66

About ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 10866190) has the molecular formula C82H134N6O14 and a molecular weight of 1428.00 g/mol. Its IUPAC name is ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID10866190
Molecular FormulaC82H134N6O14
Molecular Weight1428.00 g/mol
Exact Mass1427.00
IUPAC Nameethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)NCCOCCOCCOc1cc(CN(CC(=O)OCC)CC(=O)OCC)nc(CN(CC(=O)OCC)CC(=O)OCC)c1
InChIInChI=1S/C82H134N6O14/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-76(89)84-65-75(86-77(90)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2)82(95)83-57-58-96-59-60-97-61-62-102-74-63-72(66-87(68-78(91)98-9-3)69-79(92)99-10-4)85-73(64-74)67-88(70-80(93)100-11-5)71-81(94)101-12-6/h63-64,75H,7-32,41-62,65-71H2,1-6H3,(H,83,95)(H,84,89)(H,86,90)
InChIKeyBPZPQYKQLNCPDK-UHFFFAOYSA-N
XLogP13.94
TPSA239.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds66
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001428.00
LogP ≤ 513.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

2-[2-[2-[[2-[2-[2-[[2,3-bis(hexacosa-10,12-diynoylamino)propanoylamino]methoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-ethylamino]acetic acid
CID 59068303
N-[2-(2-methoxyethoxy)ethyl]pentacosa-10,12-diynamide
CID 59079215
N-[2-[2-[2-[(2-aminooxyacetyl)amino]ethoxy]ethoxy]ethyl]pentacosa-10,12-diynamide
CID 141224382
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-[2-[2-[[3-(hexadecanoylamino)-2-[[12-oxo-12-(pyren-1-ylmethylamino)dodecanoyl]amino]propanoyl]amino]ethoxy]ethoxy]ethylamino]-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 101226708
butyl 2,3-bis(octadecanoylamino)propanoate
CID 88849374
N-[2-(2-aminooxyethoxy)ethyl]octadecanamide
CID 87339139
5-[2-(2-ethoxyethoxy)ethylamino]-2-(nonanoylamino)-5-oxopentanoic acid
CID 170413527
N,N'-di(tetradecyl)docosa-10,12-diynediamide
CID 146309118
N-[2-[2-[2-[3-[2-[2-[2,5-bis[(2-bromoacetyl)amino]pentanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethyl]tetradecanamide;ethane
CID 144871745
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
methyl 2-(docosa-10,12-diynoylamino)-3-phenylpropanoate
CID 118648720
N-[2-[2-[9-(2-aminoethylamino)-8-[[2-[2-[2-(dodecanoylamino)ethoxy]ethoxy]acetyl]amino]-2,9-dioxononoxy]ethoxy]ethyl]dodecanamide
CID 162073542

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 10866190) is ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCCCCCCCCCCCC#CC#CCCCCCCCCC(=O)NCC(NC(=O)CCCCCCCCC#CC#CCCCCCCCCCCCC)C(=O)NCCOCCOCCOc1cc(CN(CC(=O)OCC)CC(=O)OCC)nc(CN(CC(=O)OCC)CC(=O)OCC)c1.
What is the InChIKey of ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is BPZPQYKQLNCPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H134N6O14/c1-7-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-45-47-49-51-53-55-76(89)84-65-75(86-77(90)56-54-52-50-48-46-44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-8-2)82(95)83-57-58-96-59-60-97-61-62-102-74-63-72(66-87(68-78(91)98-9-3)69-79(92)99-10-4)85-73(64-74)67-88(70-80(93)100-11-5)71-81(94)101-12-6/h63-64,75H,7-32,41-62,65-71H2,1-6H3,(H,83,95)(H,84,89)(H,86,90).
What are the key properties of ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 1428.00 g/mol, XLogP of 13.94, 66 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[6-[[bis(2-ethoxy-2-oxoethyl)amino]methyl]-4-[2-[2-[2-[2,3-bis(pentacosa-10,12-diynoylamino)propanoylamino]ethoxy]ethoxy]ethoxy]-2-pyridinyl]methyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 10866190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).