2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate

C29H56N4O16 — CID 54173836

IUPAC2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate
SMILESCOCCOCC(CCOCC(CCOCC(OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN
InChIInChI=1S/C29H56N4O16/c1-38-6-7-41-21-24(43-9-11-45-26(35)17-31)2-4-39-20-23(42-8-10-44-25(34)16-30)3-5-40-22-29(48-14-12-46-27(36)18-32)49-15-13-47-28(37)19-33/h23-24,29H,2-22,30-33H2,1H3
InChIKeyOWWPJLOYBGPYDN-UHFFFAOYSA-N
MW716.78 g/mol
LogP-3.40
Rot. Bonds35

About 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate

2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate (PubChem CID 54173836) has the molecular formula C29H56N4O16 and a molecular weight of 716.78 g/mol. Its IUPAC name is 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate.

Molecular Properties

Compound Name2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate
PubChem CID54173836
Molecular FormulaC29H56N4O16
Molecular Weight716.78 g/mol
Exact Mass716.37
IUPAC Name2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate
SMILESCOCCOCC(CCOCC(CCOCC(OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN
InChIInChI=1S/C29H56N4O16/c1-38-6-7-41-21-24(43-9-11-45-26(35)17-31)2-4-39-20-23(42-8-10-44-25(34)16-30)3-5-40-22-29(48-14-12-46-27(36)18-32)49-15-13-47-28(37)19-33/h23-24,29H,2-22,30-33H2,1H3
InChIKeyOWWPJLOYBGPYDN-UHFFFAOYSA-N
XLogP-3.40
TPSA283.12 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.78
LogP ≤ 5-3.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(2-methoxyethoxy)-2-[2-(2-methoxyethoxy)ethoxy]butyl] hydrogen carbonate
CID 139923215
4-[2-[2-[1-[2-[2-[2,3-bis[2-(2-methoxyethoxy)ethoxy]propoxy]ethoxy]ethoxy]butan-2-yloxy]ethoxy]ethoxy]-1,2-bis[2-(2-methoxyethoxy)ethoxy]butane;methanethiol
CID 157198913
[4-(2-ethoxyethoxy)-2-[2-(2-methoxyethoxy)ethoxy]butyl] hydrogen carbonate
CID 139923284
[4-methoxy-2-(2-methoxyethoxy)butyl] hydrogen carbonate
CID 87840874
[2-[2-(2-butoxyethoxy)ethoxy]-4-methoxybutyl] hydrogen carbonate
CID 139923197
4-methoxy-3-[2-(2-methoxyethoxy)ethoxy]butan-1-ol
CID 87736980
2-[2-(2-acetyloxyethoxy)-3-aminopropoxy]ethyl acetate
CID 176791214
bis[2-(1,2-dibutoxyethoxy)ethyl] decanedioate
CID 57217693
2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
CID 159300101
2-[2-(2-acetyloxyethoxy)-3-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]propoxy]ethyl acetate
CID 59854102
2-(2-methoxyethoxy)ethyl 3-[(2R)-2,3-didodecoxypropoxy]propanoate
CID 170658328
2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate
CID 164738437

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate?
The IUPAC name of 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate (CID 54173836) is 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate.
What is the SMILES notation for 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate?
The canonical SMILES for 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate is COCCOCC(CCOCC(CCOCC(OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN)OCCOC(=O)CN.
What is the InChIKey of 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate?
The InChIKey is OWWPJLOYBGPYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H56N4O16/c1-38-6-7-41-21-24(43-9-11-45-26(35)17-31)2-4-39-20-23(42-8-10-44-25(34)16-30)3-5-40-22-29(48-14-12-46-27(36)18-32)49-15-13-47-28(37)19-33/h23-24,29H,2-22,30-33H2,1H3.
What are the key properties of 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate?
2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate has a molecular weight of 716.78 g/mol, XLogP of -3.40, 35 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-[2-(2-aminoacetyl)oxyethoxy]-4-(2-methoxyethoxy)butoxy]-4-[2,2-bis[2-(2-aminoacetyl)oxyethoxy]ethoxy]butan-2-yl]oxyethyl 2-aminoacetate is sourced from PubChem (CID 54173836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).