2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid

C17H21N5O5 — CID 22122237

IUPAC2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCN2CCN(CC(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C17H21N5O5/c18-15(19)11-3-5-12(6-4-11)20-13(23)2-1-7-21-8-9-22(10-14(24)25)17(27)16(21)26/h3-6H,1-2,7-10H2,(H3,18,19)(H,20,23)(H,24,25)
InChIKeyXWTTWWYAIWYBKE-UHFFFAOYSA-N
MW375.39 g/mol
LogP-0.56
Rot. Bonds8

About 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid

2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid (PubChem CID 22122237) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
PubChem CID22122237
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCN2CCN(CC(=O)O)C(=O)C2=O)cc1
InChIInChI=1S/C17H21N5O5/c18-15(19)11-3-5-12(6-4-11)20-13(23)2-1-7-21-8-9-22(10-14(24)25)17(27)16(21)26/h3-6H,1-2,7-10H2,(H3,18,19)(H,20,23)(H,24,25)
InChIKeyXWTTWWYAIWYBKE-UHFFFAOYSA-N
XLogP-0.56
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 5-0.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]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

Related Compounds

N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
2-[3-(2-aminoacetyl)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-(4-carbamimidoylbenzoyl)-2-oxopiperazin-1-yl]acetic acid
CID 154292497
2-[(3S)-3-[3-(4-carbamimidoylanilino)-3-oxopropyl]-4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
CID 67707324
N'-(4-carbamimidoylphenyl)propanediamide
CID 142702544
methyl 4-[3-[2-(4-carbamimidoylphenyl)-2-oxoethyl]-2-oxoimidazolidin-1-yl]butanoate
CID 22098391
N-(4-carbamothioylphenyl)-4-(2-oxopyrrolidin-1-yl)butanamide
CID 29268617
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-cyanopropanoic acid
CID 54330319
4-[3-(4-methyl-2,3-dioxopiperazin-1-yl)propoxy]benzenecarboximidamide
CID 58996494
3-[[4-(4-carbamimidoylanilino)-4-oxobutanoyl]amino]-3-(3,5-difluorophenyl)propanoic acid
CID 57064726
methyl 4-[3-[2-(4-carbamimidoylphenyl)ethyl]-2-oxoimidazolidin-1-yl]butanoate;hydrochloride
CID 22098622
N-(4-chlorophenyl)-4-[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]butanamide
CID 20955920

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid (CID 22122237) is 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(NC(=O)CCCN2CCN(CC(=O)O)C(=O)C2=O)cc1.
What is the InChIKey of 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid?
The InChIKey is XWTTWWYAIWYBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c18-15(19)11-3-5-12(6-4-11)20-13(23)2-1-7-21-8-9-22(10-14(24)25)17(27)16(21)26/h3-6H,1-2,7-10H2,(H3,18,19)(H,20,23)(H,24,25).
What are the key properties of 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid?
2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid has a molecular weight of 375.39 g/mol, XLogP of -0.56, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-carbamimidoylanilino)-4-oxobutyl]-2,3-dioxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 22122237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).