2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate

C21H34N6O10-4 — CID 140731992

IUPAC2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate
SMILESCC(=O)CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)NCCN)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C21H38N6O10/c1-16(28)10-26(14-20(34)35)8-6-24(12-18(30)31)4-5-25(13-19(32)33)7-9-27(15-21(36)37)11-17(29)23-3-2-22/h2-15,22H2,1H3,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4
InChIKeyOWNGNGJIDHKVIJ-UHFFFAOYSA-J
MW530.54 g/mol
LogP-9.14
Rot. Bonds23

About 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate

2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate (PubChem CID 140731992) has the molecular formula C21H34N6O10-4 and a molecular weight of 530.54 g/mol. Its IUPAC name is 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate.

Molecular Properties

Compound Name2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate
PubChem CID140731992
Molecular FormulaC21H34N6O10-4
Molecular Weight530.54 g/mol
Exact Mass530.24
IUPAC Name2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate
SMILESCC(=O)CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)NCCN)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
InChIInChI=1S/C21H38N6O10/c1-16(28)10-26(14-20(34)35)8-6-24(12-18(30)31)4-5-25(13-19(32)33)7-9-27(15-21(36)37)11-17(29)23-3-2-22/h2-15,22H2,1H3,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4
InChIKeyOWNGNGJIDHKVIJ-UHFFFAOYSA-J
XLogP-9.14
TPSA245.67 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 5-9.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate with MolForge

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Related Compounds

pentaazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;acetate
CID 18790990
2-[2-[bis(carboxylatomethyl)amino]ethyl-[2-(methylamino)-2-oxoethyl]amino]acetate
CID 23526104
2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+);dihydrate
CID 155903232
heptakis(2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate);pentakis(technetium(7+))
CID 173079714
2-[2-[carboxylatomethyl-[2-(octadecylamino)-2-oxoethyl]amino]ethyl-[2-[carboxylatomethyl(2-oxohenicosyl)amino]ethyl]amino]acetate;gadolinium(3+)
CID 161254591
2-[2-oxopropyl(2-sulfanylethyl)amino]-N-propylacetamide
CID 20768518
tetrasodium;acetic acid;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 172825795
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
2-[bis[2-[bis(carboxylatomethyl)amino]ethyl]amino]acetate;hydron;indium-111(3+)
CID 76967078
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tetrakis(tetramethylazanium)
CID 22338696
2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;palladium
CID 15436232
triazanium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate
CID 139597842

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate?
The IUPAC name of 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate (CID 140731992) is 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate.
What is the SMILES notation for 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate?
The canonical SMILES for 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate is CC(=O)CN(CCN(CCN(CCN(CC(=O)[O-])CC(=O)NCCN)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].
What is the InChIKey of 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate?
The InChIKey is OWNGNGJIDHKVIJ-UHFFFAOYSA-J. The full InChI is InChI=1S/C21H38N6O10/c1-16(28)10-26(14-20(34)35)8-6-24(12-18(30)31)4-5-25(13-19(32)33)7-9-27(15-21(36)37)11-17(29)23-3-2-22/h2-15,22H2,1H3,(H,23,29)(H,30,31)(H,32,33)(H,34,35)(H,36,37)/p-4.
What are the key properties of 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate?
2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate has a molecular weight of 530.54 g/mol, XLogP of -9.14, 23 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[2-(2-aminoethylamino)-2-oxoethyl]-(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]ethyl-[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate is sourced from PubChem (CID 140731992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).