20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid

C39H71NO10 — CID 148745233

IUPAC20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
SMILESC[C@@H](CCCCNC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C39H71NO10/c1-34(39(46)47)20-14-17-27-40-37(43)26-25-36(42)23-16-19-29-49-31-33-50-32-30-48-28-18-15-22-35(41)21-12-10-8-6-4-2-3-5-7-9-11-13-24-38(44)45/h34H,2-33H2,1H3,(H,40,43)(H,44,45)(H,46,47)/t34-/m0/s1
InChIKeyODPUHAHVNXHDIT-UMSFTDKQSA-N
MW713.99 g/mol
LogP7.85
Rot. Bonds40

About 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid

20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid (PubChem CID 148745233) has the molecular formula C39H71NO10 and a molecular weight of 713.99 g/mol. Its IUPAC name is 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid.

Molecular Properties

Compound Name20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
PubChem CID148745233
Molecular FormulaC39H71NO10
Molecular Weight713.99 g/mol
Exact Mass713.51
IUPAC Name20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid
SMILESC[C@@H](CCCCNC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C39H71NO10/c1-34(39(46)47)20-14-17-27-40-37(43)26-25-36(42)23-16-19-29-49-31-33-50-32-30-48-28-18-15-22-35(41)21-12-10-8-6-4-2-3-5-7-9-11-13-24-38(44)45/h34H,2-33H2,1H3,(H,40,43)(H,44,45)(H,46,47)/t34-/m0/s1
InChIKeyODPUHAHVNXHDIT-UMSFTDKQSA-N
XLogP7.85
TPSA165.53 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.99
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

19-[2-[2-[[(6R)-6-carboxy-9-[[(5S)-5-carboxyhexyl]amino]-4,9-dioxononanoyl]amino]ethoxy]ethoxy]-16-oxononadecanoic acid
CID 161485622
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
12-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-8-oxododecanoic acid;16-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-12-oxohexadecanoic acid;14-[2-[3-[[(6R)-6-carboxy-9-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,9-dioxononanoyl]amino]propoxy]ethoxy]-10-oxotetradecanoic acid;12-[2-[2-[7-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4,7-dioxoheptoxy]ethoxy]ethylamino]-12-oxododecanoic acid
CID 159019118
10-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-10-oxodecanoic acid;methanamine
CID 90691199
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 59476973
(2R)-2-[3-[2-[2-[2-[2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxotricosanedioic acid;tris((methyldisulfanyl)methane)
CID 158100253
13-[2-[2-[2-[(5R)-5-carboxy-8-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-3,8-dioxooctoxy]ethoxy]ethoxy]ethoxy]-10-oxotridecanoic acid
CID 159055504
10-[3-[2-[3-[[4-[[(1S)-1-carboxy-4-[[(5S)-5-carboxy-5-(methylamino)pentyl]amino]-4-oxobutyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]propylamino]-10-oxodecanoic acid
CID 59476985
20-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 138545383
8-[3-[2-[2-[3-[[4-[[(5S)-5-carboxy-5-(2-methylidenehydrazinyl)pentyl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoic acid
CID 163921116
(2R)-2-[3-[[(5S)-5-carboxyhexyl]amino]-3-oxopropyl]-4-oxopentacosanedioic acid;tris((methyldisulfanyl)methane)
CID 159251298
(19R,24R)-27-[[(5S)-5-carboxyhexyl]amino]-17,22,27-trioxoheptacosane-1,19,24-tricarboxylic acid;tris((methyldisulfanyl)methane)
CID 157217653

Frequently Asked Questions

What is the IUPAC name of 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid?
The IUPAC name of 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid (CID 148745233) is 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid.
What is the SMILES notation for 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid?
The canonical SMILES for 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid is C[C@@H](CCCCNC(=O)CCC(=O)CCCCOCCOCCOCCCCC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid?
The InChIKey is ODPUHAHVNXHDIT-UMSFTDKQSA-N. The full InChI is InChI=1S/C39H71NO10/c1-34(39(46)47)20-14-17-27-40-37(43)26-25-36(42)23-16-19-29-49-31-33-50-32-30-48-28-18-15-22-35(41)21-12-10-8-6-4-2-3-5-7-9-11-13-24-38(44)45/h34H,2-33H2,1H3,(H,40,43)(H,44,45)(H,46,47)/t34-/m0/s1.
What are the key properties of 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid?
20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid has a molecular weight of 713.99 g/mol, XLogP of 7.85, 40 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[2-[2-[8-[[(5S)-5-carboxyhexyl]amino]-5,8-dioxooctoxy]ethoxy]ethoxy]-16-oxoicosanoic acid is sourced from PubChem (CID 148745233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).