2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid

C41H83N5O15 — CID 150720369

IUPAC2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCCC(CCNCCNCCCCNCCNCCCC(=O)O)C(=O)O
InChIInChI=1S/C41H83N5O15/c1-52-19-20-53-21-22-54-23-24-55-25-26-56-27-28-57-29-30-58-31-32-59-33-34-60-35-36-61-37-39(47)46-13-3-2-7-38(41(50)51)9-14-45-18-17-43-11-5-4-10-42-15-16-44-12-6-8-40(48)49/h38,42-45H,2-37H2,1H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeyJPSRADYTTPOIAI-UHFFFAOYSA-N
MW886.13 g/mol
LogP0.16
Rot. Bonds53

About 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid

2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid (PubChem CID 150720369) has the molecular formula C41H83N5O15 and a molecular weight of 886.13 g/mol. Its IUPAC name is 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
PubChem CID150720369
Molecular FormulaC41H83N5O15
Molecular Weight886.13 g/mol
Exact Mass885.59
IUPAC Name2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCCC(CCNCCNCCCCNCCNCCCC(=O)O)C(=O)O
InChIInChI=1S/C41H83N5O15/c1-52-19-20-53-21-22-54-23-24-55-25-26-56-27-28-57-29-30-58-31-32-59-33-34-60-35-36-61-37-39(47)46-13-3-2-7-38(41(50)51)9-14-45-18-17-43-11-5-4-10-42-15-16-44-12-6-8-40(48)49/h38,42-45H,2-37H2,1H3,(H,46,47)(H,48,49)(H,50,51)
InChIKeyJPSRADYTTPOIAI-UHFFFAOYSA-N
XLogP0.16
TPSA244.12 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds53
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.13
LogP ≤ 50.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

N-[(5S)-5-aminohexyl]-2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 172551422
18-[4-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]butylamino]-18-oxooctadecanoic acid
CID 123545676
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588
18-[2-[2-[2-[2-[2-[2-[(5-amino-6-oxohexyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-18-oxooctadecanoic acid
CID 123831467
(2R)-2-[3-[2-(2-methoxyethoxy)ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-(methylamino)-6-[[2-[2-(4-oxohexoxy)ethoxy]acetyl]amino]hexanoic acid
CID 160773259
(2S)-2-[[(2S)-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoic acid
CID 122701703
18-[[4-[2-[2-[2-[2-[2-[2-[[5,6-bis(methylamino)-6-oxohexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-18-oxooctadecanoic acid
CID 123839913
2-(2-methoxyethoxy)-N-(3-propan-2-yloxypropyl)acetamide
CID 103606873
20-[2-[2-[5-[2-[2-[[(5S)-5-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-20-oxoicosanoic acid
CID 158478148
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
5-[[2-(2-hydroxyethoxy)acetyl]amino]pentanoic acid
CID 141090456
18-oxo-18-[[4-oxo-4-[[4-oxo-4-[[4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]butyl]amino]butyl]amino]octadecanoic acid
CID 139387525

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The IUPAC name of 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid (CID 150720369) is 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid.
What is the SMILES notation for 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The canonical SMILES for 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid is COCCOCCOCCOCCOCCOCCOCCOCCOCCOCC(=O)NCCCCC(CCNCCNCCCCNCCNCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
The InChIKey is JPSRADYTTPOIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H83N5O15/c1-52-19-20-53-21-22-54-23-24-55-25-26-56-27-28-57-29-30-58-31-32-59-33-34-60-35-36-61-37-39(47)46-13-3-2-7-38(41(50)51)9-14-45-18-17-43-11-5-4-10-42-15-16-44-12-6-8-40(48)49/h38,42-45H,2-37H2,1H3,(H,46,47)(H,48,49)(H,50,51).
What are the key properties of 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid?
2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid has a molecular weight of 886.13 g/mol, XLogP of 0.16, 53 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-[2-(3-carboxypropylamino)ethylamino]butylamino]ethylamino]ethyl]-6-[[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]amino]hexanoic acid is sourced from PubChem (CID 150720369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).