3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide

C15H21N5O6 — CID 91432403

IUPAC3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
SMILESCNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O
InChIInChI=1S/C15H21N5O6/c1-9(21)19-10(5-11(22)16-2)6-12(23)17-8-18-13(24)7-20-14(25)3-4-15(20)26/h3-4,10H,5-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,21)
InChIKeySJJNIJLQGPVGAD-UHFFFAOYSA-N
MW367.36 g/mol
LogP-2.87
Rot. Bonds9

About 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide

3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide (PubChem CID 91432403) has the molecular formula C15H21N5O6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide.

Molecular Properties

Compound Name3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
PubChem CID91432403
Molecular FormulaC15H21N5O6
Molecular Weight367.36 g/mol
Exact Mass367.15
IUPAC Name3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide
SMILESCNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O
InChIInChI=1S/C15H21N5O6/c1-9(21)19-10(5-11(22)16-2)6-12(23)17-8-18-13(24)7-20-14(25)3-4-15(20)26/h3-4,10H,5-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,21)
InChIKeySJJNIJLQGPVGAD-UHFFFAOYSA-N
XLogP-2.87
TPSA153.78 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 5-2.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The IUPAC name of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide (CID 91432403) is 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide.
What is the SMILES notation for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The canonical SMILES for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide is CNC(=O)CC(CC(=O)NCNC(=O)CN1C(=O)C=CC1=O)NC(C)=O.
What is the InChIKey of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
The InChIKey is SJJNIJLQGPVGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O6/c1-9(21)19-10(5-11(22)16-2)6-12(23)17-8-18-13(24)7-20-14(25)3-4-15(20)26/h3-4,10H,5-8H2,1-2H3,(H,16,22)(H,17,23)(H,18,24)(H,19,21).
What are the key properties of 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide?
3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide has a molecular weight of 367.36 g/mol, XLogP of -2.87, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]methyl]-N'-methylpentanediamide is sourced from PubChem (CID 91432403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).