2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid

C87H161N3O18 — CID 25184114

IUPAC2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C87H161N3O18/c1-5-9-13-17-21-25-29-33-37-41-46-52-58-75(59-53-47-42-38-34-30-26-22-18-14-10-6-2)86(103)107-74-77(108-87(104)76(60-54-48-43-39-35-31-27-23-19-15-11-7-3)61-55-49-44-40-36-32-28-24-20-16-12-8-4)73-106-83(99)62-56-50-45-51-57-67-105-84(100)68-78(85(101)102)90(65-63-88(69-79(91)92)70-80(93)94)66-64-89(71-81(95)96)72-82(97)98/h75-78H,5-74H2,1-4H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,101,102)
InChIKeyHSTNWVYIUOGRDH-UHFFFAOYSA-N
MW1537.25 g/mol
LogP20.55
Rot. Bonds85

About 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid

2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid (PubChem CID 25184114) has the molecular formula C87H161N3O18 and a molecular weight of 1537.25 g/mol. Its IUPAC name is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
PubChem CID25184114
Molecular FormulaC87H161N3O18
Molecular Weight1537.25 g/mol
Exact Mass1536.18
IUPAC Name2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC
InChIInChI=1S/C87H161N3O18/c1-5-9-13-17-21-25-29-33-37-41-46-52-58-75(59-53-47-42-38-34-30-26-22-18-14-10-6-2)86(103)107-74-77(108-87(104)76(60-54-48-43-39-35-31-27-23-19-15-11-7-3)61-55-49-44-40-36-32-28-24-20-16-12-8-4)73-106-83(99)62-56-50-45-51-57-67-105-84(100)68-78(85(101)102)90(65-63-88(69-79(91)92)70-80(93)94)66-64-89(71-81(95)96)72-82(97)98/h75-78H,5-74H2,1-4H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,101,102)
InChIKeyHSTNWVYIUOGRDH-UHFFFAOYSA-N
XLogP20.55
TPSA301.42 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds85
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.25
LogP ≤ 520.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-[bis(carboxymethyl)amino]-3-[7-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-7-oxoheptanoyl]oxypropyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 25184229
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-oxo-4-[17-[3-(2-tetradecylhexadecanoyloxy)-2,2-bis(2-tetradecylhexadecanoyloxymethyl)propoxy]carbonyloxyheptadecoxy]butanoic acid
CID 42602451
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[7-[3-(2-octadecylicosanoyloxy)-2,2-bis(2-octadecylicosanoyloxymethyl)propoxy]carbonyloxyheptoxy]-4-oxobutanoic acid
CID 42602299
[(2R)-2-[4-(dimethylamino)butanoyloxy]-3-[5-(2-hexyldecanoyloxy)pentanoyloxy]propyl] hexadecanoate
CID 171051915
[2-(2-hexylundecanoyloxy)-3-[5-[2-hydroxyethyl(methyl)amino]pentanoyloxy]propyl] (2S)-2-hexyldodecanoate
CID 170791159
[6-[3-[bis(2-hydroxyethyl)amino]-2-[6-(2-hexyldecanoyloxy)hexanoyloxy]propoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175624496
[6-[1-[bis(2-hydroxyethyl)amino]-3-[6-(2-pentylnonanoyloxy)hexanoyloxy]propan-2-yl]oxy-6-oxohexyl] 2-hexylnonanoate
CID 175626060
2-[[2-[bis(carboxymethyl)amino]-4-(8-dodecoxy-8-oxooctoxy)-4-oxobutyl]-[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid
CID 24882822
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[bis(carboxymethyl)amino]-4-oxo-4-(4-oxo-4-tetradecoxybutoxy)butyl]amino]acetic acid
CID 24882778
[2-octanoyloxy-3-(2-propylpentanoyloxy)propyl] octanoate
CID 135153106
[6-[2-[4-(dimethylamino)butanoyloxy]-5-hexyltridecoxy]-6-oxohexyl] 2-hexyldecanoate
CID 175445264
diheptyl 2-octylhexanedioate
CID 138677081

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid?
The IUPAC name of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid (CID 25184114) is 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid.
What is the SMILES notation for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid?
The canonical SMILES for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)OCC(COC(=O)CCCCCCCOC(=O)CC(C(=O)O)N(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O)OC(=O)C(CCCCCCCCCCCCCC)CCCCCCCCCCCCCC.
What is the InChIKey of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid?
The InChIKey is HSTNWVYIUOGRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H161N3O18/c1-5-9-13-17-21-25-29-33-37-41-46-52-58-75(59-53-47-42-38-34-30-26-22-18-14-10-6-2)86(103)107-74-77(108-87(104)76(60-54-48-43-39-35-31-27-23-19-15-11-7-3)61-55-49-44-40-36-32-28-24-20-16-12-8-4)73-106-83(99)62-56-50-45-51-57-67-105-84(100)68-78(85(101)102)90(65-63-88(69-79(91)92)70-80(93)94)66-64-89(71-81(95)96)72-82(97)98/h75-78H,5-74H2,1-4H3,(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,101,102).
What are the key properties of 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid?
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid has a molecular weight of 1537.25 g/mol, XLogP of 20.55, 85 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]-4-[8-[2,3-bis(2-tetradecylhexadecanoyloxy)propoxy]-8-oxooctoxy]-4-oxobutanoic acid is sourced from PubChem (CID 25184114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).