2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate

C30H58N4O17 — CID 153281101

IUPAC2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOCCOCC(COCCOCCOCOC(=O)CN)(COCCOCCOC(=O)CN)COCCOCCOC(=O)CN
InChIInChI=1S/C30H58N4O17/c31-17-26(35)48-14-11-40-2-7-44-22-30(23-45-8-3-41-12-15-49-27(36)18-32,24-46-9-4-42-13-16-50-28(37)19-33)21-43-6-1-39-5-10-47-25-51-29(38)20-34/h1-25,31-34H2
InChIKeyPEMPTIIXZROFGZ-UHFFFAOYSA-N
MW746.80 g/mol
LogP-3.91
Rot. Bonds38

About 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate

2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate (PubChem CID 153281101) has the molecular formula C30H58N4O17 and a molecular weight of 746.80 g/mol. Its IUPAC name is 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate.

Molecular Properties

Compound Name2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate
PubChem CID153281101
Molecular FormulaC30H58N4O17
Molecular Weight746.80 g/mol
Exact Mass746.38
IUPAC Name2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate
SMILESNCC(=O)OCCOCCOCC(COCCOCCOCOC(=O)CN)(COCCOCCOC(=O)CN)COCCOCCOC(=O)CN
InChIInChI=1S/C30H58N4O17/c31-17-26(35)48-14-11-40-2-7-44-22-30(23-45-8-3-41-12-15-49-27(36)18-32,24-46-9-4-42-13-16-50-28(37)19-33)21-43-6-1-39-5-10-47-25-51-29(38)20-34/h1-25,31-34H2
InChIKeyPEMPTIIXZROFGZ-UHFFFAOYSA-N
XLogP-3.91
TPSA292.35 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.80
LogP ≤ 5-3.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

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'}

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Related Compounds

2-butoxyethyl 2-aminoacetate
CID 61304060
2-[3-[2-(5-bromopentanoyloxy)ethoxy]-2,2-bis[2-(5-bromopentanoyloxy)ethoxymethyl]propoxy]ethyl 5-bromopentanoate
CID 153484413
2-[3-(2-pent-4-ynoyloxyethoxy)-2,2-bis(2-pent-4-ynoyloxyethoxymethyl)propoxy]ethyl pent-4-ynoate
CID 139251858
4-O-[3-[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxy-2,2-bis[[4-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-4-oxobutanoyl]oxymethyl]propyl] 1-O-[2-[2-(2-ethoxyethoxy)ethoxy]ethyl] butanedioate
CID 88853370
2-[[3-[2-(2-bromo-2-methylpropanoyl)oxyethoxymethoxy]-2,2-bis[2-(2-bromo-2-methylpropanoyl)oxyethoxymethoxymethyl]propoxy]methoxy]ethyl 2-bromo-2-methylpropanoate
CID 159253551
2-[2,2-bis(2-propanoyloxyethoxymethyl)-3-(2-prop-2-enoyloxyethoxy)propoxy]ethyl propanoate
CID 89084261
2-[3-heptanoyloxy-2,2-bis(heptanoyloxymethyl)propoxy]ethyl heptanoate
CID 126605357
2-[3-[2-[2-(4-aminophenyl)acetyl]oxyethoxy]-2,2-bis[2-[2-(4-aminophenyl)acetyl]oxyethoxymethyl]propoxy]ethyl 2-(4-aminophenyl)acetate
CID 59273590
2-[3-(2-prop-2-enoyloxyethoxy)-2-[[3-(2-prop-2-enoyloxyethoxy)-2,2-bis(2-prop-2-enoyloxyethoxymethyl)propoxy]methyl]-2-(2-prop-2-enoyloxyethoxymethyl)propoxy]ethyl prop-2-enoate
CID 59702805
2-[2-[2-(2-sulfanylethylamino)acetyl]oxyethoxy]ethyl 2-aminoacetate
CID 87628621
2-[2-[3-[2-(2-aminoethoxy)ethoxy]-2,2-bis[2-(2-aminoethoxy)ethoxymethyl]propoxy]ethoxy]ethanamine;methane
CID 158951566
2-[(2-cyanoacetyl)oxymethoxy]ethyl 2-cyanoacetate
CID 174353927

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate?
The IUPAC name of 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate (CID 153281101) is 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate.
What is the SMILES notation for 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate?
The canonical SMILES for 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate is NCC(=O)OCCOCCOCC(COCCOCCOCOC(=O)CN)(COCCOCCOC(=O)CN)COCCOCCOC(=O)CN.
What is the InChIKey of 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate?
The InChIKey is PEMPTIIXZROFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N4O17/c31-17-26(35)48-14-11-40-2-7-44-22-30(23-45-8-3-41-12-15-49-27(36)18-32,24-46-9-4-42-13-16-50-28(37)19-33)21-43-6-1-39-5-10-47-25-51-29(38)20-34/h1-25,31-34H2.
What are the key properties of 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate?
2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate has a molecular weight of 746.80 g/mol, XLogP of -3.91, 38 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-bis[2-[2-(2-aminoacetyl)oxyethoxy]ethoxymethyl]-3-[2-[2-[(2-aminoacetyl)oxymethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethyl 2-aminoacetate is sourced from PubChem (CID 153281101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).