2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate

C34H60N7O16-3 — CID 22943943

IUPAC2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCC(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOCCOCCOCCNC(C)=O)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C34H63N7O16/c1-28(42)35-3-11-52-15-19-56-21-17-54-13-5-37-30(44)23-40(26-33(48)49)9-7-39(25-32(46)47)8-10-41(27-34(50)51)24-31(45)38-6-14-55-18-22-57-20-16-53-12-4-36-29(2)43/h3-27H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)/p-3
InChIKeyOBHXCWKQBFEFRX-UHFFFAOYSA-K
MW822.89 g/mol
LogP-8.25
Rot. Bonds40

About 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate

2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate (PubChem CID 22943943) has the molecular formula C34H60N7O16-3 and a molecular weight of 822.89 g/mol. Its IUPAC name is 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate
PubChem CID22943943
Molecular FormulaC34H60N7O16-3
Molecular Weight822.89 g/mol
Exact Mass822.41
IUPAC Name2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate
SMILESCC(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOCCOCCOCCNC(C)=O)CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C34H63N7O16/c1-28(42)35-3-11-52-15-19-56-21-17-54-13-5-37-30(44)23-40(26-33(48)49)9-7-39(25-32(46)47)8-10-41(27-34(50)51)24-31(45)38-6-14-55-18-22-57-20-16-53-12-4-36-29(2)43/h3-27H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)/p-3
InChIKeyOBHXCWKQBFEFRX-UHFFFAOYSA-K
XLogP-8.25
TPSA301.89 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds40
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 5-8.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate (CID 22943943) is 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate is CC(=O)NCCOCCOCCOCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOCCOCCOCCNC(C)=O)CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
The InChIKey is OBHXCWKQBFEFRX-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H63N7O16/c1-28(42)35-3-11-52-15-19-56-21-17-54-13-5-37-30(44)23-40(26-33(48)49)9-7-39(25-32(46)47)8-10-41(27-34(50)51)24-31(45)38-6-14-55-18-22-57-20-16-53-12-4-36-29(2)43/h3-27H2,1-2H3,(H,35,42)(H,36,43)(H,37,44)(H,38,45)(H,46,47)(H,48,49)(H,50,51)/p-3.
What are the key properties of 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate?
2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate has a molecular weight of 822.89 g/mol, XLogP of -8.25, 40 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[[2-[2-[2-[2-(2-acetamidoethoxy)ethoxy]ethoxy]ethylamino]-2-oxoethyl]-(carboxylatomethyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 22943943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).