(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

C29H46N4O13 — CID 165397687

IUPAC(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCOCCOCCOCCOCCOCCOCCN.O=CNCC(=O)Nc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H15N3O7.C14H31NO6/c19-9-16-7-12(20)17-11-3-1-10(2-4-11)8-24-15(23)25-18-13(21)5-6-14(18)22;1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h1-4,9H,5-8H2,(H,16,19)(H,17,20);2-15H2,1H3
InChIKeyQWYQBFNNLVUJQI-UHFFFAOYSA-N
MW658.70 g/mol
LogP0.15
Rot. Bonds25

About (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine

(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (PubChem CID 165397687) has the molecular formula C29H46N4O13 and a molecular weight of 658.70 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
PubChem CID165397687
Molecular FormulaC29H46N4O13
Molecular Weight658.70 g/mol
Exact Mass658.31
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
SMILESCCOCCOCCOCCOCCOCCOCCN.O=CNCC(=O)Nc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1
InChIInChI=1S/C15H15N3O7.C14H31NO6/c19-9-16-7-12(20)17-11-3-1-10(2-4-11)8-24-15(23)25-18-13(21)5-6-14(18)22;1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h1-4,9H,5-8H2,(H,16,19)(H,17,20);2-15H2,1H3
InChIKeyQWYQBFNNLVUJQI-UHFFFAOYSA-N
XLogP0.15
TPSA212.51 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.70
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]phenyl] 2-methyl-4-propoxybutanoate
CID 90124555
2-amino-N-[4-(ethoxymethyl)phenyl]acetamide
CID 119340719
(4-cyclopropylphenyl)methyl (2,5-dioxopyrrolidin-1-yl) carbonate
CID 23577252
[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl]-2,6-dimethylphenyl] 2-(propanoylamino)acetate
CID 58962152
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-(3-methylbutan-2-yl)propanamide;ethane;2-(ethylamino)-N-[4-(methoxymethyl)phenyl]acetamide;methanol
CID 171813161
(2,5-dioxopyrrolidin-1-yl) [(2R)-2-(phenylmethoxycarbonylamino)butyl] carbonate
CID 88793876
(2,5-dioxopyrrolidin-1-yl) 2-formamidoacetate
CID 59502327
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431
ethyl N-[4-[[2-(2-aminoethoxy)acetyl]amino]phenyl]carbamate
CID 79472872
(2,5-dioxopyrrolidin-1-yl) 3-[2-(2-aminoethoxy)ethoxy]propanoate;ethane
CID 178089902

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine (CID 165397687) is (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is CCOCCOCCOCCOCCOCCOCCN.O=CNCC(=O)Nc1ccc(COC(=O)ON2C(=O)CCC2=O)cc1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is QWYQBFNNLVUJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O7.C14H31NO6/c19-9-16-7-12(20)17-11-3-1-10(2-4-11)8-24-15(23)25-18-13(21)5-6-14(18)22;1-2-16-5-6-18-9-10-20-13-14-21-12-11-19-8-7-17-4-3-15/h1-4,9H,5-8H2,(H,16,19)(H,17,20);2-15H2,1H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine?
(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 658.70 g/mol, XLogP of 0.15, 25 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 165397687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).