3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

C33H59N5O14 — CID 174280006

IUPAC3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCC(=O)N[C@@H](Cc1cn(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)nn1)C(C)=O
InChIInChI=1S/C33H59N5O14/c1-3-4-31(40)35-30(28(2)39)25-29-26-38(37-36-29)27-32(41)34-6-8-45-10-12-47-14-16-49-18-20-51-22-24-52-23-21-50-19-17-48-15-13-46-11-9-44-7-5-33(42)43/h26,30H,3-25,27H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t30-/m0/s1
InChIKeyJXDVHAYQOOZSNM-PMERELPUSA-N
MW749.86 g/mol
LogP-0.57
Rot. Bonds38

About 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 174280006) has the molecular formula C33H59N5O14 and a molecular weight of 749.86 g/mol. Its IUPAC name is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

Compound Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
PubChem CID174280006
Molecular FormulaC33H59N5O14
Molecular Weight749.86 g/mol
Exact Mass749.41
IUPAC Name3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
SMILESCCCC(=O)N[C@@H](Cc1cn(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)nn1)C(C)=O
InChIInChI=1S/C33H59N5O14/c1-3-4-31(40)35-30(28(2)39)25-29-26-38(37-36-29)27-32(41)34-6-8-45-10-12-47-14-16-49-18-20-51-22-24-52-23-21-50-19-17-48-15-13-46-11-9-44-7-5-33(42)43/h26,30H,3-25,27H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t30-/m0/s1
InChIKeyJXDVHAYQOOZSNM-PMERELPUSA-N
XLogP-0.57
TPSA226.35 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds38
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.86
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid with MolForge

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Related Compounds

2-amino-3-[1-[2-(butylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116734900
3-[2-[2-[2-(butanoylamino)ethoxy]ethoxy]ethoxy]propanoic acid
CID 175775195
3-[1-[2-oxo-2-(3-propan-2-yloxypropylamino)ethyl]triazol-4-yl]propanoic acid
CID 107460973
N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
2-amino-3-[1-[2-(3-methoxypropylamino)-2-oxoethyl]triazol-4-yl]propanoic acid
CID 116735160
6-[4-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]-2-(tetradecanoylamino)hexanoic acid
CID 122551402
N-[2-[2-[2-(4-ethyltriazol-1-yl)ethoxy]ethoxy]ethyl]acetamide
CID 156664422
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
2-(hexadecanoylamino)-5-oxo-5-[2-[2-[2-[4-[2-(pentylcarbamoyloxy)ethyl]triazol-1-yl]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 164970663
2-[4-(2-hydroxyethyl)triazol-1-yl]-N-propylacetamide
CID 62399435
N-butyl-2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]acetamide
CID 66205021
2-[3-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]pentanedioic acid
CID 155040018

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The IUPAC name of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid (CID 174280006) is 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid.
What is the SMILES notation for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The canonical SMILES for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is CCCC(=O)N[C@@H](Cc1cn(CC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)nn1)C(C)=O.
What is the InChIKey of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
The InChIKey is JXDVHAYQOOZSNM-PMERELPUSA-N. The full InChI is InChI=1S/C33H59N5O14/c1-3-4-31(40)35-30(28(2)39)25-29-26-38(37-36-29)27-32(41)34-6-8-45-10-12-47-14-16-49-18-20-51-22-24-52-23-21-50-19-17-48-15-13-46-11-9-44-7-5-33(42)43/h26,30H,3-25,27H2,1-2H3,(H,34,41)(H,35,40)(H,42,43)/t30-/m0/s1.
What are the key properties of 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid?
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 749.86 g/mol, XLogP of -0.57, 38 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[2-[4-[(2S)-2-(butanoylamino)-3-oxobutyl]triazol-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 174280006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).