12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid

C33H60N2O10 — CID 122631866

IUPAC12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
SMILESCC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCCCNC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C33H60N2O10/c1-29(36)16-21-42-25-27-44-23-19-35(20-24-45-28-26-43-22-17-30(2)37)32(39)14-11-12-18-34-31(38)13-9-7-5-3-4-6-8-10-15-33(40)41/h3-28H2,1-2H3,(H,34,38)(H,40,41)
InChIKeyVRNVDXQOUIIBTI-UHFFFAOYSA-N
MW644.85 g/mol
LogP4.11
Rot. Bonds34

About 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid

12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid (PubChem CID 122631866) has the molecular formula C33H60N2O10 and a molecular weight of 644.85 g/mol. Its IUPAC name is 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid.

Molecular Properties

Compound Name12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
PubChem CID122631866
Molecular FormulaC33H60N2O10
Molecular Weight644.85 g/mol
Exact Mass644.42
IUPAC Name12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
SMILESCC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCCCNC(=O)CCCCCCCCCCC(=O)O
InChIInChI=1S/C33H60N2O10/c1-29(36)16-21-42-25-27-44-23-19-35(20-24-45-28-26-43-22-17-30(2)37)32(39)14-11-12-18-34-31(38)13-9-7-5-3-4-6-8-10-15-33(40)41/h3-28H2,1-2H3,(H,34,38)(H,40,41)
InChIKeyVRNVDXQOUIIBTI-UHFFFAOYSA-N
XLogP4.11
TPSA157.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds34
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.85
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-4-oxobutyl]dodecanamide
CID 122631868
18-[[4-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide;methane
CID 158439737
12-[[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid
CID 122631854
12-[[5-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid;18-[[5-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-5-oxopentyl]amino]-18-oxooctadecanoic acid;N-[5-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-5-oxopentyl]dodecanamide;N-[5-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-5-oxopentyl]octadecanamide
CID 160609498
N-[5-[2-[2-[3-(diphosphanyl)-3-oxopropoxy]ethoxy]ethyl-[2-[2-(3-oxo-3-phosphanylpropoxy)ethoxy]ethyl]amino]-5-oxopentyl]octadecanamide
CID 122631852
18-[bis[2-[2-(4-hydroxy-3-oxobutoxy)ethoxy]ethyl]amino]-18-oxooctadecanoic acid
CID 170354876
18-[[6-(2-ethoxyethylamino)-6-oxohexyl]amino]-18-oxooctadecanoic acid
CID 176877409
7-(3-propoxypropanoylamino)heptanoic acid
CID 62688600
3-[[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexanoylamino]acetyl]amino]propanoic acid
CID 175998260
8,13-dioxo-13-(6-oxoheptylamino)tridecanoic acid
CID 159429348
8-[8-[3-[3-[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]-2-[[3-[[8-(7-carboxyheptylamino)-8-oxooctyl]amino]-3-oxopropoxy]methyl]-2-methylpropoxy]propanoylamino]octanoylamino]octanoic acid
CID 118440203
N-[5-[2-[3-(diphosphanyl)-3-oxopropoxy]ethyl-[2-(3-oxo-3-phosphanylpropoxy)ethyl]amino]-5-oxopentyl]octadecanamide
CID 122631848

Frequently Asked Questions

What is the IUPAC name of 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?
The IUPAC name of 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid (CID 122631866) is 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid.
What is the SMILES notation for 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?
The canonical SMILES for 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid is CC(=O)CCOCCOCCN(CCOCCOCCC(C)=O)C(=O)CCCCNC(=O)CCCCCCCCCCC(=O)O.
What is the InChIKey of 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?
The InChIKey is VRNVDXQOUIIBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H60N2O10/c1-29(36)16-21-42-25-27-44-23-19-35(20-24-45-28-26-43-22-17-30(2)37)32(39)14-11-12-18-34-31(38)13-9-7-5-3-4-6-8-10-15-33(40)41/h3-28H2,1-2H3,(H,34,38)(H,40,41).
What are the key properties of 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid?
12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid has a molecular weight of 644.85 g/mol, XLogP of 4.11, 34 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[5-[bis[2-[2-(3-oxobutoxy)ethoxy]ethyl]amino]-5-oxopentyl]amino]-12-oxododecanoic acid is sourced from PubChem (CID 122631866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).