2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid

C16H26N4O8 — CID 91491216

IUPAC2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
SMILESCN(CCN(C)CC(=O)On1c(O)ccc1O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H26N4O8/c1-17(7-8-19(9-14(23)24)10-15(25)26)5-6-18(2)11-16(27)28-20-12(21)3-4-13(20)22/h3-4,21-22H,5-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyAYPPALTUDMXXSW-UHFFFAOYSA-N
MW402.40 g/mol
LogP-1.81
Rot. Bonds13

About 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid

2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid (PubChem CID 91491216) has the molecular formula C16H26N4O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
PubChem CID91491216
Molecular FormulaC16H26N4O8
Molecular Weight402.40 g/mol
Exact Mass402.18
IUPAC Name2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid
SMILESCN(CCN(C)CC(=O)On1c(O)ccc1O)CCN(CC(=O)O)CC(=O)O
InChIInChI=1S/C16H26N4O8/c1-17(7-8-19(9-14(23)24)10-15(25)26)5-6-18(2)11-16(27)28-20-12(21)3-4-13(20)22/h3-4,21-22H,5-11H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyAYPPALTUDMXXSW-UHFFFAOYSA-N
XLogP-1.81
TPSA156.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 5-1.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid with MolForge

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) acetate
CID 53633352
(2,5-Dihydroxypyrrol-1-yl) propanoate
CID 53941700
(2,5-Dihydroxypyrrol-1-yl) butanoate
CID 54133325
[4-(2,5-Dihydroxypyrrol-1-yl)oxy-4-oxobutyl]-trimethylazanium
CID 90703472
(2,5-Dihydroxypyrrol-1-yl) 3-azidopropanoate
CID 91615862
(2,5-Dihydroxypyrrol-1-yl) 2-tritioacetate
CID 53633348
(2,5-Dihydroxypyrrol-1-yl) 2,2-ditritioacetate
CID 53633349
(2,5-Dihydroxypyrrol-1-yl) 2-deuterioacetate
CID 53633350
(2,5-Dihydroxypyrrol-1-yl) 2,2,2-tritritioacetate
CID 53633351
(2,5-Dioxopyrrol-1-yl) 2-(2,5-dihydroxypyrrol-1-yl)propanoate
CID 53638151
[3-(2,5-Dihydroxypyrrol-1-yl)-2-oxoazetidin-1-yl] acetate
CID 53672248
2-(2,5-Dihydroxypyrrol-1-yl)acetic acid
CID 53683313

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid (CID 91491216) is 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid is CN(CCN(C)CC(=O)On1c(O)ccc1O)CCN(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid?
The InChIKey is AYPPALTUDMXXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O8/c1-17(7-8-19(9-14(23)24)10-15(25)26)5-6-18(2)11-16(27)28-20-12(21)3-4-13(20)22/h3-4,21-22H,5-11H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid?
2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid has a molecular weight of 402.40 g/mol, XLogP of -1.81, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[2-[2-[[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]-methylamino]ethyl-methylamino]ethyl]amino]acetic acid is sourced from PubChem (CID 91491216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).