carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid

C16H14N4O10 — CID 161113150

IUPACcarbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
SMILESCN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.O=C=O
InChIInChI=1S/C15H14N4O8.CO2/c1-16(13(24)6-17-9(20)2-3-10(17)21)19(8-15(26)27)14(25)7-18-11(22)4-5-12(18)23;2-1-3/h2-5H,6-8H2,1H3,(H,26,27);
InChIKeyUJYSSHFIZAQWIA-UHFFFAOYSA-N
MW422.31 g/mol
LogP-3.46
Rot. Bonds6

About carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid

carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid (PubChem CID 161113150) has the molecular formula C16H14N4O10 and a molecular weight of 422.31 g/mol. Its IUPAC name is carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid.

Molecular Properties

Compound Namecarbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
PubChem CID161113150
Molecular FormulaC16H14N4O10
Molecular Weight422.31 g/mol
Exact Mass422.07
IUPAC Namecarbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
SMILESCN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.O=C=O
InChIInChI=1S/C15H14N4O8.CO2/c1-16(13(24)6-17-9(20)2-3-10(17)21)19(8-15(26)27)14(25)7-18-11(22)4-5-12(18)23;2-1-3/h2-5H,6-8H2,1H3,(H,26,27);
InChIKeyUJYSSHFIZAQWIA-UHFFFAOYSA-N
XLogP-3.46
TPSA186.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 5-3.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[Amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 10036667
2,2'-((2-(2,5-Dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethyl)azanediyl)diacetic acid
CID 12968596
2-[2-[Bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;1-ethylpyrrole-2,5-dione
CID 19812782
2-[Amino-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid;hydrochloride
CID 19922511
2-[4-(Carboxymethyl)-7-[2-[2-(2,5-dioxopyrrol-1-yl)ethyl-methylamino]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid
CID 67891906
2-[4,7-Bis(carboxymethyl)-10-[2-[(2,5-dioxopyrrol-1-yl)-ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 117970059
2-[Bis[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethyl]amino]acetic acid
CID 134285721
2-[2-(2,5-Dioxopyrrol-1-yl)ethyl-methylamino]acetic acid
CID 134451540
2-[Bis[2-(2,5-dioxopyrrol-1-yl)ethyl]amino]acetic acid
CID 146425686
2-[[Carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]acetic acid
CID 147909398
3-[[Carboxymethyl-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]propanoic acid
CID 155088917
2-[[2-(2,5-Dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid
CID 155607014

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid?
The IUPAC name of carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid (CID 161113150) is carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid.
What is the SMILES notation for carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid?
The canonical SMILES for carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid is CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)O)C(=O)CN1C(=O)C=CC1=O.O=C=O.
What is the InChIKey of carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid?
The InChIKey is UJYSSHFIZAQWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O8.CO2/c1-16(13(24)6-17-9(20)2-3-10(17)21)19(8-15(26)27)14(25)7-18-11(22)4-5-12(18)23;2-1-3/h2-5H,6-8H2,1H3,(H,26,27);.
What are the key properties of carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid?
carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid has a molecular weight of 422.31 g/mol, XLogP of -3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-methylamino]amino]acetic acid is sourced from PubChem (CID 161113150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).