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

C16H25N3O5 — CID 18671256

IUPAC6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24)
InChIKeyOQMSUSITQGKAEJ-UHFFFAOYSA-N
MW339.39 g/mol
LogP0.17
Rot. Bonds12

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

6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (PubChem CID 18671256) has the molecular formula C16H25N3O5 and a molecular weight of 339.39 g/mol. Its IUPAC name is 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.

Molecular Properties

Compound Name6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
PubChem CID18671256
Molecular FormulaC16H25N3O5
Molecular Weight339.39 g/mol
Exact Mass339.18
IUPAC Name6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid
SMILESNCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24)
InChIKeyOQMSUSITQGKAEJ-UHFFFAOYSA-N
XLogP0.17
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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

Launch Full Analysis

Related Compounds

Acrylamidohexanoic acid
CID 22476910
(2S)-2-(methoxycarbonylamino)-6-(prop-2-enoylamino)hexanoic acid
CID 71452150
H-Lys(crotonyl)-OH
CID 91811002
Maleimidocaproic acid
CID 22352954
Crotonyllysine
CID 22838750
Acryloyllysine
CID 53855319
(2S)-6-amino-2-(but-2-enoylamino)hexanoic acid
CID 54183329
2-Amino-6-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]hexanoic acid
CID 57885144
Maleimidocaproyl valine
CID 66850554
(S)-6-Acrylamido-2-aminohexanoic acid
CID 11641210
N6-(3-(2,5-Dihydro-2,5-dioxo-1H-pyrrol-1-yl)-1-oxopropyl)-L-lysine
CID 59776303
(2S)-2-[(2-aminoacetyl)amino]-6-(2,5-dioxopyrrol-1-yl)hexanoic acid;2,2,2-trifluoroacetic acid
CID 156171402

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The IUPAC name of 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid (CID 18671256) is 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid.
What is the SMILES notation for 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The canonical SMILES for 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is NCCCCC(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
The InChIKey is OQMSUSITQGKAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5/c17-10-4-3-6-12(16(23)24)18-13(20)7-2-1-5-11-19-14(21)8-9-15(19)22/h8-9,12H,1-7,10-11,17H2,(H,18,20)(H,23,24).
What are the key properties of 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid?
6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid has a molecular weight of 339.39 g/mol, XLogP of 0.17, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanoic acid is sourced from PubChem (CID 18671256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).