17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid

C29H51NO10 — CID 147483841

IUPAC17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)O)C(=O)O
InChIInChI=1S/C29H51NO10/c31-24(15-14-20-39-21-22-40-23-28(35)36)18-19-25(29(37)38)30-26(32)16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-27(33)34/h25H,1-23H2,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t25-/m0/s1
InChIKeyFEEJXLITADNINL-VWLOTQADSA-N
MW573.72 g/mol
LogP4.74
Rot. Bonds30

About 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid

17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid (PubChem CID 147483841) has the molecular formula C29H51NO10 and a molecular weight of 573.72 g/mol. Its IUPAC name is 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid.

Molecular Properties

Compound Name17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
PubChem CID147483841
Molecular FormulaC29H51NO10
Molecular Weight573.72 g/mol
Exact Mass573.35
IUPAC Name17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid
SMILESO=C(O)CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)O)C(=O)O
InChIInChI=1S/C29H51NO10/c31-24(15-14-20-39-21-22-40-23-28(35)36)18-19-25(29(37)38)30-26(32)16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-27(33)34/h25H,1-23H2,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t25-/m0/s1
InChIKeyFEEJXLITADNINL-VWLOTQADSA-N
XLogP4.74
TPSA176.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.72
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

18-[[(1S)-1-carboxy-7-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 158708171
18-[[(1S)-1-carboxy-4-oxo-7-propoxyheptyl]amino]-18-oxooctadecanoic acid
CID 157375427
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-7-ethoxy-4-oxoheptyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 158135994
18-[[(1S)-1-carboxy-4-oxo-7-[2-[2-oxo-2-[2-[2-[2-oxo-5-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]pentoxy]ethoxy]ethylamino]ethoxy]ethoxy]heptyl]amino]-18-oxooctadecanoic acid
CID 165058045
16-[[(1S)-1-carboxy-7-[2-[2-[2-[2-(2,4-dioxobutoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-16-oxohexadecanoic acid
CID 153084493
(2R,7S)-7-[[2-[2-[(7S)-7-carboxy-7-(17-carboxyheptadecanoylamino)-4-oxoheptoxy]ethoxy]acetyl]amino]-4-oxo-2-(3-oxobutyl)octanedioic acid
CID 158691395
14-[[(1S)-1-carboxy-4-[2-[2-[5-[2-(3-methyl-2-oxobutoxy)ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 163773689
14-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[(4R)-4-carboxy-2,7-dioxooctoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 157067449
N-[5-[2-(2-acetamidoethoxy)ethoxy]-4-oxopentyl]propanamide;14-[[(1S)-1-carboxy-7-(2-ethoxyethoxy)-4-oxoheptyl]amino]-14-oxotetradecanoic acid
CID 158490685
20-[[1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-ethyl-6-oxoheptyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-20-oxoicosanoic acid
CID 165008021
18-[[(1S)-1-carboxy-7-[2-[2-[2-[2-[2-[[(5S)-5-carboxy-6-(disulfanyl)-6-sulfanylhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 163841218
18-[[(1S)-1-carboxy-4-oxoheptyl]amino]-18-oxooctadecanoic acid
CID 89403948

Frequently Asked Questions

What is the IUPAC name of 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid?
The IUPAC name of 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid (CID 147483841) is 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid.
What is the SMILES notation for 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid?
The canonical SMILES for 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid is O=C(O)CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)CCCOCCOCC(=O)O)C(=O)O.
What is the InChIKey of 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid?
The InChIKey is FEEJXLITADNINL-VWLOTQADSA-N. The full InChI is InChI=1S/C29H51NO10/c31-24(15-14-20-39-21-22-40-23-28(35)36)18-19-25(29(37)38)30-26(32)16-12-10-8-6-4-2-1-3-5-7-9-11-13-17-27(33)34/h25H,1-23H2,(H,30,32)(H,33,34)(H,35,36)(H,37,38)/t25-/m0/s1.
What are the key properties of 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid?
17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid has a molecular weight of 573.72 g/mol, XLogP of 4.74, 30 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-[[(1S)-1-carboxy-7-[2-(carboxymethoxy)ethoxy]-4-oxoheptyl]amino]-17-oxoheptadecanoic acid is sourced from PubChem (CID 147483841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).