2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid

C26H40N2O16 — CID 169227887

IUPAC2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)N(CCN(C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C26H40N2O16/c29-19(30)9-1-5-15(23(37)38)27(16(24(39)40)6-2-10-20(31)32)13-14-28(17(25(41)42)7-3-11-21(33)34)18(26(43)44)8-4-12-22(35)36/h15-18H,1-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyWJRZFVKOKABORY-UHFFFAOYSA-N
MW636.60 g/mol
LogP0.42
Rot. Bonds27

About 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid

2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid (PubChem CID 169227887) has the molecular formula C26H40N2O16 and a molecular weight of 636.60 g/mol. Its IUPAC name is 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid.

Molecular Properties

Compound Name2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
PubChem CID169227887
Molecular FormulaC26H40N2O16
Molecular Weight636.60 g/mol
Exact Mass636.24
IUPAC Name2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid
SMILESO=C(O)CCCC(C(=O)O)N(CCN(C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O
InChIInChI=1S/C26H40N2O16/c29-19(30)9-1-5-15(23(37)38)27(16(24(39)40)6-2-10-20(31)32)13-14-28(17(25(41)42)7-3-11-21(33)34)18(26(43)44)8-4-12-22(35)36/h15-18H,1-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)
InChIKeyWJRZFVKOKABORY-UHFFFAOYSA-N
XLogP0.42
TPSA304.88 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 50.42
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-carboxyethyl(methyl)amino]hexanoic acid
CID 82328730
2-[4-ethylhexanoyl(methyl)amino]hexanedioic acid
CID 142217593
5,5-dihydroxypentanoic acid
CID 57194054
5,5-dibromopentanoic acid
CID 54289064
2-(ethylamino)hexanedioic acid
CID 88869975
2-[2-carboxyethyl(propan-2-yl)amino]butanoic acid
CID 82328618
2-(bromomethyl)hexanedioic acid
CID 18533041
2-(3-hydroxypropyl)hexanedioic acid
CID 22731110
disodium;2-aminohexanedioic acid;hydride
CID 174674537
hexane-1,2,3,6-tetracarboxylic acid
CID 57214817
2-isocyanohexanedioic acid
CID 70674090
5-(propan-2-ylamino)hexanoic acid
CID 82848277

Frequently Asked Questions

What is the IUPAC name of 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid?
The IUPAC name of 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid (CID 169227887) is 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid.
What is the SMILES notation for 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid?
The canonical SMILES for 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid is O=C(O)CCCC(C(=O)O)N(CCN(C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O)C(CCCC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid?
The InChIKey is WJRZFVKOKABORY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O16/c29-19(30)9-1-5-15(23(37)38)27(16(24(39)40)6-2-10-20(31)32)13-14-28(17(25(41)42)7-3-11-21(33)34)18(26(43)44)8-4-12-22(35)36/h15-18H,1-14H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44).
What are the key properties of 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid?
2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid has a molecular weight of 636.60 g/mol, XLogP of 0.42, 27 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[bis(1,4-dicarboxybutyl)amino]ethyl-(1,4-dicarboxybutyl)amino]hexanedioic acid is sourced from PubChem (CID 169227887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).