16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid

C40H72N4O15 — CID 88946816

IUPAC16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
SMILESCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H72N4O15/c1-33(45)30-57-27-24-55-22-19-42-37(48)32-59-29-26-56-23-20-43-38(49)31-58-28-25-54-21-18-41-35(46)17-16-34(40(52)53)44-36(47)14-12-10-8-6-4-2-3-5-7-9-11-13-15-39(50)51/h34H,2-32H2,1H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)(H,50,51)(H,52,53)/t34-/m0/s1
InChIKeyDRERZZDXMBUZHF-UMSFTDKQSA-N
MW849.03 g/mol
LogP1.92
Rot. Bonds44

About 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid

16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid (PubChem CID 88946816) has the molecular formula C40H72N4O15 and a molecular weight of 849.03 g/mol. Its IUPAC name is 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid.

Molecular Properties

Compound Name16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
PubChem CID88946816
Molecular FormulaC40H72N4O15
Molecular Weight849.03 g/mol
Exact Mass848.50
IUPAC Name16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid
SMILESCC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C40H72N4O15/c1-33(45)30-57-27-24-55-22-19-42-37(48)32-59-29-26-56-23-20-43-38(49)31-58-28-25-54-21-18-41-35(46)17-16-34(40(52)53)44-36(47)14-12-10-8-6-4-2-3-5-7-9-11-13-15-39(50)51/h34H,2-32H2,1H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)(H,50,51)(H,52,53)/t34-/m0/s1
InChIKeyDRERZZDXMBUZHF-UMSFTDKQSA-N
XLogP1.92
TPSA263.45 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds44
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500849.03
LogP ≤ 51.92
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid with MolForge

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Related Compounds

20-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-20-oxoicosanoic acid;ethane
CID 144841873
18-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 174282677
18-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid
CID 89204643
14-[2-[2-[2-[[(1S)-1-carboxy-4-oxo-4-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]butyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-14-oxotetradecanoic acid
CID 149148398
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 139387449
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[[(1S)-1-carboxy-4-[[(1S)-1-carboxy-4-oxopentyl]amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 89469941
8-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxopentyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-8-oxooctanoic acid
CID 123650826
16-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-16-oxohexadecanoic acid
CID 87126004
20-[[(1S)-4-[2-[2-[2-[2-[2-[2-(2-acetamidoethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-20-oxoicosanoic acid
CID 87125909
18-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 58954568
15-[[1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(propanoylamino)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-15-oxopentadecanoic acid
CID 145401093
(2S)-5-oxo-2-(18-oxononadecanoylamino)-5-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]pentanoic acid
CID 137429269

Frequently Asked Questions

What is the IUPAC name of 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid?
The IUPAC name of 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid (CID 88946816) is 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid.
What is the SMILES notation for 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid?
The canonical SMILES for 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid is CC(=O)COCCOCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid?
The InChIKey is DRERZZDXMBUZHF-UMSFTDKQSA-N. The full InChI is InChI=1S/C40H72N4O15/c1-33(45)30-57-27-24-55-22-19-42-37(48)32-59-29-26-56-23-20-43-38(49)31-58-28-25-54-21-18-41-35(46)17-16-34(40(52)53)44-36(47)14-12-10-8-6-4-2-3-5-7-9-11-13-15-39(50)51/h34H,2-32H2,1H3,(H,41,46)(H,42,48)(H,43,49)(H,44,47)(H,50,51)(H,52,53)/t34-/m0/s1.
What are the key properties of 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid?
16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid has a molecular weight of 849.03 g/mol, XLogP of 1.92, 44 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-16-oxohexadecanoic acid is sourced from PubChem (CID 88946816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).