ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

C41H74N4O17 — CID 10677169

IUPACethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC1(CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)COCCOCCOCCOCCOC1)CC(=O)OCC
InChIInChI=1S/C41H74N4O17/c1-7-57-35(46)25-42(26-36(47)58-8-2)13-15-44(29-39(50)61-11-5)31-41(33-55-23-21-53-19-17-52-18-20-54-22-24-56-34-41)32-45(30-40(51)62-12-6)16-14-43(27-37(48)59-9-3)28-38(49)60-10-4/h7-34H2,1-6H3
InChIKeyFSRRDFFWTBKFDB-UHFFFAOYSA-N
MW895.05 g/mol
LogP-0.34
Rot. Bonds28

About ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 10677169) has the molecular formula C41H74N4O17 and a molecular weight of 895.05 g/mol. Its IUPAC name is ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID10677169
Molecular FormulaC41H74N4O17
Molecular Weight895.05 g/mol
Exact Mass894.50
IUPAC Nameethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCOC(=O)CN(CCN(CC(=O)OCC)CC1(CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)COCCOCCOCCOCCOC1)CC(=O)OCC
InChIInChI=1S/C41H74N4O17/c1-7-57-35(46)25-42(26-36(47)58-8-2)13-15-44(29-39(50)61-11-5)31-41(33-55-23-21-53-19-17-52-18-20-54-22-24-56-34-41)32-45(30-40(51)62-12-6)16-14-43(27-37(48)59-9-3)28-38(49)60-10-4/h7-34H2,1-6H3
InChIKeyFSRRDFFWTBKFDB-UHFFFAOYSA-N
XLogP-0.34
TPSA216.91 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds28
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.05
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

2-[2-[carboxymethyl-(2-ethoxy-2-oxoethyl)amino]ethyl-[2-[(2-ethoxy-2-oxoethyl)-ethylamino]ethyl]amino]acetic acid
CID 156509209
ethyl 2-[methyl(oxan-4-yl)amino]acetate
CID 43611424
ethane;ethyl 2-(dimethylamino)acetate
CID 170607054
ethyl 2-[2-[diethoxyphosphorylmethyl-[(1R,2R)-2-[diethoxyphosphorylmethyl-(2-ethoxy-2-oxoethyl)amino]cyclohexyl]amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 101238649
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 2-[bis[2-(2-ethoxy-2-oxoethoxy)ethyl]amino]acetate
CID 102349258
ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
CID 142832224
ethyl 3-[2-[bis(3-ethoxy-3-oxopropyl)amino]ethyl-(3-ethoxy-3-oxopropyl)amino]propanoate
CID 87322437
1,4-dioxane;ethyl carbamate;urea
CID 175495068
ethane;ethyl 2-[ethyl(2-methoxyethyl)amino]acetate
CID 156838372
ethyl 2-[2-morpholin-4-ylethyl(propan-2-yl)amino]acetate
CID 62027191
ethyl 2-[cyclopropyl(1,9-dioxaspiro[5.5]undecan-4-yl)amino]acetate
CID 79909780

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate (CID 10677169) is ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is CCOC(=O)CN(CCN(CC(=O)OCC)CC1(CN(CCN(CC(=O)OCC)CC(=O)OCC)CC(=O)OCC)COCCOCCOCCOCCOC1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is FSRRDFFWTBKFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H74N4O17/c1-7-57-35(46)25-42(26-36(47)58-8-2)13-15-44(29-39(50)61-11-5)31-41(33-55-23-21-53-19-17-52-18-20-54-22-24-56-34-41)32-45(30-40(51)62-12-6)16-14-43(27-37(48)59-9-3)28-38(49)60-10-4/h7-34H2,1-6H3.
What are the key properties of ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 895.05 g/mol, XLogP of -0.34, 28 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[15-[[2-[bis(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]methyl]-1,4,7,10,13-pentaoxacyclohexadec-15-yl]methyl-(2-ethoxy-2-oxoethyl)amino]ethyl-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 10677169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).