(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid

C36H67N5O14S — CID 137436461

IUPAC(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid
SMILESO=CCNCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C36H67N5O14S/c42-20-17-37-30-40-35(46)29-55-26-24-53-22-19-39-34(45)28-54-25-23-52-21-18-38-32(43)16-15-31(36(47)48)41-33(44)14-12-10-8-6-4-2-1-3-5-7-9-11-13-27-56(49,50)51/h20,31,37H,1-19,21-30H2,(H,38,43)(H,39,45)(H,40,46)(H,41,44)(H,47,48)(H,49,50,51)/t31-/m0/s1
InChIKeyWEBLLCOETXUJPF-HKBQPEDESA-N
MW826.02 g/mol
LogP0.85
Rot. Bonds41

About (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid

(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid (PubChem CID 137436461) has the molecular formula C36H67N5O14S and a molecular weight of 826.02 g/mol. Its IUPAC name is (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid
PubChem CID137436461
Molecular FormulaC36H67N5O14S
Molecular Weight826.02 g/mol
Exact Mass825.44
IUPAC Name(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid
SMILESO=CCNCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O
InChIInChI=1S/C36H67N5O14S/c42-20-17-37-30-40-35(46)29-55-26-24-53-22-19-39-34(45)28-54-25-23-52-21-18-38-32(43)16-15-31(36(47)48)41-33(44)14-12-10-8-6-4-2-1-3-5-7-9-11-13-27-56(49,50)51/h20,31,37H,1-19,21-30H2,(H,38,43)(H,39,45)(H,40,46)(H,41,44)(H,47,48)(H,49,50,51)/t31-/m0/s1
InChIKeyWEBLLCOETXUJPF-HKBQPEDESA-N
XLogP0.85
TPSA274.09 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds41
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.02
LogP ≤ 50.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-5-[2-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-5-oxo-2-(16-sulfohexadecanoylamino)pentanoic acid
CID 135385017
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
12-[[4-[[4-[2-[2-[2-[2-[2-[2-[5-[(2-bromoacetyl)amino]pentylamino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-12-oxododecanoic acid
CID 138718825
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
18-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-(carboxymethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123467079
5-[2-[2-[2-(ethylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 89136764
14-[[(1S)-1-carboxy-4-[2-[2-[2-[2-[2-[2-(hydroxyamino)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-14-oxotetradecanoic acid
CID 135291839
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)-2-[[(17Z)-17-hydrazinyl-17-hydrazinylideneheptadecanoyl]amino]-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 126620513
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
18-[[(1S)-4-[2-[2-[2-[2-[2-[2-(5-aminopentylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 86674620

Frequently Asked Questions

What is the IUPAC name of (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid?
The IUPAC name of (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid (CID 137436461) is (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid.
What is the SMILES notation for (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid?
The canonical SMILES for (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid is O=CCNCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCS(=O)(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid?
The InChIKey is WEBLLCOETXUJPF-HKBQPEDESA-N. The full InChI is InChI=1S/C36H67N5O14S/c42-20-17-37-30-40-35(46)29-55-26-24-53-22-19-39-34(45)28-54-25-23-52-21-18-38-32(43)16-15-31(36(47)48)41-33(44)14-12-10-8-6-4-2-1-3-5-7-9-11-13-27-56(49,50)51/h20,31,37H,1-19,21-30H2,(H,38,43)(H,39,45)(H,40,46)(H,41,44)(H,47,48)(H,49,50,51)/t31-/m0/s1.
What are the key properties of (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid?
(2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid has a molecular weight of 826.02 g/mol, XLogP of 0.85, 41 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[(2-oxoethylamino)methylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]-2-(16-sulfohexadecanoylamino)pentanoic acid is sourced from PubChem (CID 137436461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).