2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid

C16H22N4O7 — CID 139571749

IUPAC2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H22N4O7/c21-11(4-2-1-3-7-20-14(24)5-6-15(20)25)17-8-12(22)18-9-13(23)19-10-16(26)27/h5-6H,1-4,7-10H2,(H,17,21)(H,18,22)(H,19,23)(H,26,27)
InChIKeySZNNVKFUCLRQCY-UHFFFAOYSA-N
MW382.37 g/mol
LogP-2.10
Rot. Bonds12

About 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid

2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid (PubChem CID 139571749) has the molecular formula C16H22N4O7 and a molecular weight of 382.37 g/mol. Its IUPAC name is 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid
PubChem CID139571749
Molecular FormulaC16H22N4O7
Molecular Weight382.37 g/mol
Exact Mass382.15
IUPAC Name2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C16H22N4O7/c21-11(4-2-1-3-7-20-14(24)5-6-15(20)25)17-8-12(22)18-9-13(23)19-10-16(26)27/h5-6H,1-4,7-10H2,(H,17,21)(H,18,22)(H,19,23)(H,26,27)
InChIKeySZNNVKFUCLRQCY-UHFFFAOYSA-N
XLogP-2.10
TPSA161.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid (CID 139571749) is 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid is O=C(O)CNC(=O)CNC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid?
The InChIKey is SZNNVKFUCLRQCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O7/c21-11(4-2-1-3-7-20-14(24)5-6-15(20)25)17-8-12(22)18-9-13(23)19-10-16(26)27/h5-6H,1-4,7-10H2,(H,17,21)(H,18,22)(H,19,23)(H,26,27).
What are the key properties of 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid?
2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid has a molecular weight of 382.37 g/mol, XLogP of -2.10, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]acetyl]amino]acetic acid is sourced from PubChem (CID 139571749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).