(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate

C13H23N5O4 — CID 20641312

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
SMILESC/N=C(\N)N(C)CCCC(NC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H23N5O4/c1-15-9(5-4-8-17(3)13(14)16-2)12(21)22-18-10(19)6-7-11(18)20/h9,15H,4-8H2,1-3H3,(H2,14,16)
InChIKeyOVMOBTWKBOURTN-UHFFFAOYSA-N
MW313.36 g/mol
LogP-1.16
Rot. Bonds7

About (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate

(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate (PubChem CID 20641312) has the molecular formula C13H23N5O4 and a molecular weight of 313.36 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
PubChem CID20641312
Molecular FormulaC13H23N5O4
Molecular Weight313.36 g/mol
Exact Mass313.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate
SMILESC/N=C(\N)N(C)CCCC(NC)C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C13H23N5O4/c1-15-9(5-4-8-17(3)13(14)16-2)12(21)22-18-10(19)6-7-11(18)20/h9,15H,4-8H2,1-3H3,(H2,14,16)
InChIKeyOVMOBTWKBOURTN-UHFFFAOYSA-N
XLogP-1.16
TPSA117.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate (CID 20641312) is (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate is C/N=C(\N)N(C)CCCC(NC)C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate?
The InChIKey is OVMOBTWKBOURTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N5O4/c1-15-9(5-4-8-17(3)13(14)16-2)12(21)22-18-10(19)6-7-11(18)20/h9,15H,4-8H2,1-3H3,(H2,14,16).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate?
(2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate has a molecular weight of 313.36 g/mol, XLogP of -1.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-(methylamino)-5-[methyl-(N'-methylcarbamimidoyl)amino]pentanoate is sourced from PubChem (CID 20641312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).