2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

C23H43N5O11 — CID 59126070

IUPAC2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCCN(CCO)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N(CCO)CCO)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H43N5O11/c1-2-3-27(8-11-29)19(32)14-25(17-22(36)37)6-4-24(16-21(34)35)5-7-26(18-23(38)39)15-20(33)28(9-12-30)10-13-31/h29-31H,2-18H2,1H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyCRFVWYYAMLPJRB-UHFFFAOYSA-N
MW565.62 g/mol
LogP-3.81
Rot. Bonds24

About 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid

2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (PubChem CID 59126070) has the molecular formula C23H43N5O11 and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
PubChem CID59126070
Molecular FormulaC23H43N5O11
Molecular Weight565.62 g/mol
Exact Mass565.30
IUPAC Name2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid
SMILESCCCN(CCO)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N(CCO)CCO)CC(=O)O)CC(=O)O
InChIInChI=1S/C23H43N5O11/c1-2-3-27(8-11-29)19(32)14-25(17-22(36)37)6-4-24(16-21(34)35)5-7-26(18-23(38)39)15-20(33)28(9-12-30)10-13-31/h29-31H,2-18H2,1H3,(H,34,35)(H,36,37)(H,38,39)
InChIKeyCRFVWYYAMLPJRB-UHFFFAOYSA-N
XLogP-3.81
TPSA222.93 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds24
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 5-3.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Analyze 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid with MolForge

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Related Compounds

2-[bis[2-(dipropylamino)-2-oxoethyl]amino]acetic acid
CID 138501380
2-[2-[bis(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-(dibutylamino)-2-oxoethyl]amino]ethyl]amino]acetic acid
CID 10278870
3-[carboxymethyl-[2-(dipropylamino)-2-oxoethyl]amino]propanoic acid
CID 82327106
2-[2-(dipropylamino)ethyl-propylamino]acetic acid
CID 155392910
2-[[2-hydroxyethyl(propyl)carbamoyl]-propylamino]acetic acid
CID 55134962
hexasodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;hydride
CID 173154313
azanium;2-[2-[bis(carboxymethyl)amino]ethyl-(2-hydroxyethyl)amino]acetic acid;iron
CID 163360235
2-[[2-hydroxyethyl(propyl)carbamoyl]-methylamino]acetic acid
CID 61425586
CID 87469111
CID 87469111
2-[bis[2-[bis(carboxymethyl)amino]ethyl]amino]acetic acid;iron(2+)
CID 6396686
Pentasodium (carboxymethylimino)bis(ethylene-nitrilo)tetraacetic acid
CID 131710950
Ca-DTPA
CID 86735184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The IUPAC name of 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid (CID 59126070) is 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is CCCN(CCO)C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)N(CCO)CCO)CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
The InChIKey is CRFVWYYAMLPJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H43N5O11/c1-2-3-27(8-11-29)19(32)14-25(17-22(36)37)6-4-24(16-21(34)35)5-7-26(18-23(38)39)15-20(33)28(9-12-30)10-13-31/h29-31H,2-18H2,1H3,(H,34,35)(H,36,37)(H,38,39).
What are the key properties of 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid?
2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid has a molecular weight of 565.62 g/mol, XLogP of -3.81, 24 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[bis(2-hydroxyethyl)amino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-[carboxymethyl-[2-[2-hydroxyethyl(propyl)amino]-2-oxoethyl]amino]ethyl]amino]acetic acid is sourced from PubChem (CID 59126070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).