2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene

C63H110N9O24-3 — CID 159159144

IUPAC2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene
SMILESC.C.C.C.C.C.C.C.C.C=C=C=C=C=C=C=C.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1
InChIInChI=1S/2C16H27N3O8.C14H19N3O8.C8H4.9CH4/c2*1-12(20)7-18(10-15(24)25)5-3-17(9-14(22)23)4-6-19(8-13(2)21)11-16(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;1-3-5-7-8-6-4-2;;;;;;;;;/h2*3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);1-2H2;9*1H4/p-3
InChIKeyKKGUXHDXKXCDOQ-UHFFFAOYSA-K
MW1377.61 g/mol
LogP-2.75
Rot. Bonds40

About 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene

2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene (PubChem CID 159159144) has the molecular formula C63H110N9O24-3 and a molecular weight of 1377.61 g/mol. Its IUPAC name is 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene.

Molecular Properties

Compound Name2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene
PubChem CID159159144
Molecular FormulaC63H110N9O24-3
Molecular Weight1377.61 g/mol
Exact Mass1376.77
IUPAC Name2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene
SMILESC.C.C.C.C.C.C.C.C.C=C=C=C=C=C=C=C.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1
InChIInChI=1S/2C16H27N3O8.C14H19N3O8.C8H4.9CH4/c2*1-12(20)7-18(10-15(24)25)5-3-17(9-14(22)23)4-6-19(8-13(2)21)11-16(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;1-3-5-7-8-6-4-2;;;;;;;;;/h2*3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);1-2H2;9*1H4/p-3
InChIKeyKKGUXHDXKXCDOQ-UHFFFAOYSA-K
XLogP-2.75
TPSA453.77 Ų
H-Bond Donors4
H-Bond Acceptors29
Rotatable Bonds40
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001377.61
LogP ≤ 5-2.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene with MolForge

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Related Compounds

2-[2-[[2-(3-acetylanilino)-2-oxoethyl]-(carboxymethyl)amino]ethyl-[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid
CID 20728705
trisodium;2-[bis[2-[carboxylatomethyl(carboxymethyl)amino]ethyl]amino]acetate;methane
CID 172874974
sodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;acetate
CID 87075460
cadmium;2-[2-[carboxylatomethyl(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetate
CID 118985497
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;tin(2+)
CID 101283521
2-[carboxymethyl-[2-(3-hydroxy-3,6,10-trioxo-1,2,4,5,8,3λ5-tetraoxazaphosphecan-8-yl)ethyl]amino]acetic acid
CID 141150344
2-[2-[[2-[2-[[2-[2-[bis(carboxymethyl)amino]ethyl-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]acetyl]amino]ethylamino]-2-oxoethyl]-(3-methyl-2-oxobutyl)amino]ethyl-(carboxymethyl)amino]acetic acid;2-[2-(2,6-dioxomorpholin-4-yl)ethyl-(3-methyl-2-oxobutyl)amino]-N-[2-[[2-[2-(2,6-dioxomorpholin-4-yl)ethyl-[2-oxo-2-[2-(propan-2-ylamino)ethylamino]ethyl]amino]acetyl]amino]ethyl]acetamide;4-[2-(2,6-dioxomorpholin-4-yl)ethyl]morpholine-2,6-dione;ethane-1,2-diamine;hydrogen peroxide
CID 161170877
disodium;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;heptahydrate
CID 173335259
azane;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;iron(2+)
CID 138400041
tricalcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;hydride
CID 173013675
dipotassium;disodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 173100294
trisodium;2-[bis(carboxylatomethyl)amino]acetate;2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid
CID 175837109

Frequently Asked Questions

What is the IUPAC name of 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene?
The IUPAC name of 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene (CID 159159144) is 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene.
What is the SMILES notation for 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene?
The canonical SMILES for 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene is C.C.C.C.C.C.C.C.C.C=C=C=C=C=C=C=C.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)O)CC(=O)O)CC(=O)O.CC(=O)CN(CCN(CCN(CC(C)=O)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O=C(O)CN(CCN1CC(=O)OC(=O)C1)CCN1CC(=O)OC(=O)C1.
What is the InChIKey of 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene?
The InChIKey is KKGUXHDXKXCDOQ-UHFFFAOYSA-K. The full InChI is InChI=1S/2C16H27N3O8.C14H19N3O8.C8H4.9CH4/c2*1-12(20)7-18(10-15(24)25)5-3-17(9-14(22)23)4-6-19(8-13(2)21)11-16(26)27;18-10(19)5-15(1-3-16-6-11(20)24-12(21)7-16)2-4-17-8-13(22)25-14(23)9-17;1-3-5-7-8-6-4-2;;;;;;;;;/h2*3-11H2,1-2H3,(H,22,23)(H,24,25)(H,26,27);1-9H2,(H,18,19);1-2H2;9*1H4/p-3.
What are the key properties of 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene?
2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene has a molecular weight of 1377.61 g/mol, XLogP of -2.75, 40 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[2-[carboxylatomethyl(2-oxopropyl)amino]ethyl]amino]acetate;2-[bis[2-[carboxymethyl(2-oxopropyl)amino]ethyl]amino]acetic acid;2-[bis[2-(2,6-dioxomorpholin-4-yl)ethyl]amino]acetic acid;methane;octa-1,2,3,4,5,6,7-heptaene is sourced from PubChem (CID 159159144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).