bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)

C26H47N9O14 — CID 158592971

IUPACbis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/3C6H13N3O2.2C4H4O4/c3*1-3-11-5(10)4-9(2)6(7)8;2*5-3(6)1-2-4(7)8/h3*3-4H2,1-2H3,(H3,7,8);2*1-2H,(H,5,6)(H,7,8)/b;;;2*2-1+
InChIKeyDSNWNDAYKFQTQS-LFGUXHRESA-N
MW709.71 g/mol
LogP-2.45
Rot. Bonds13

About bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)

bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate) (PubChem CID 158592971) has the molecular formula C26H47N9O14 and a molecular weight of 709.71 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate).

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
PubChem CID158592971
Molecular FormulaC26H47N9O14
Molecular Weight709.71 g/mol
Exact Mass709.32
IUPAC Namebis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)
SMILESO=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC
InChIInChI=1S/3C6H13N3O2.2C4H4O4/c3*1-3-11-5(10)4-9(2)6(7)8;2*5-3(6)1-2-4(7)8/h3*3-4H2,1-2H3,(H3,7,8);2*1-2H,(H,5,6)(H,7,8)/b;;;2*2-1+
InChIKeyDSNWNDAYKFQTQS-LFGUXHRESA-N
XLogP-2.45
TPSA387.43 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500709.71
LogP ≤ 5-2.45
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-[2-[carbamimidoyl(methyl)amino]acetyl]oxypropyl] 2-[carbamimidoyl(methyl)amino]acetate
CID 168759070
methylsulfanyl 2-[carbamimidoyl(methyl)amino]acetate
CID 123444259
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
3-methylbutyl 2-[carbamimidoyl(methyl)amino]acetate
CID 163374484
4-[1-[(2-ethoxy-2-oxoethyl)-methylamino]-1-oxopropan-2-yl]oxy-4-oxobut-2-enoic acid
CID 173060175
2-[carbamimidoyl(methyl)amino]acetic acid;formic acid
CID 10285829
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942
(E)-but-2-enedioic acid;1-methyl-1-[2-oxo-2-[(2R,3R,4R,5R)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]ethyl]guanidine
CID 69004109
[2-[carbamimidoyl(methyl)amino]acetyl]oxyphosphonamidic acid
CID 130231779
[2-[carbamimidoyl(methyl)amino]acetyl]oxy-ethenylphosphinic acid
CID 175025141
2-[carbamimidoyl(methyl)amino]acetic acid;propanedioic acid
CID 139530070
(6-formyloxy-3,4-dihydroxyhexyl) 2-[carbamimidoyl(methyl)amino]acetate
CID 144761289

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?
The IUPAC name of bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate) (CID 158592971) is bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate).
What is the SMILES notation for bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?
The canonical SMILES for bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate) is O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC.[H]/N=C(\N)N(C)CC(=O)OCC.
What is the InChIKey of bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?
The InChIKey is DSNWNDAYKFQTQS-LFGUXHRESA-N. The full InChI is InChI=1S/3C6H13N3O2.2C4H4O4/c3*1-3-11-5(10)4-9(2)6(7)8;2*5-3(6)1-2-4(7)8/h3*3-4H2,1-2H3,(H3,7,8);2*1-2H,(H,5,6)(H,7,8)/b;;;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate)?
bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate) has a molecular weight of 709.71 g/mol, XLogP of -2.45, 13 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);tris(ethyl 2-[carbamimidoyl(methyl)amino]acetate) is sourced from PubChem (CID 158592971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).