3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid

C17H21N5O6 — CID 18989483

IUPAC3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21N5O6/c18-16(19)10-1-3-12(4-2-10)22-6-5-21(17(22)28)9-13(23)20-11(7-14(24)25)8-15(26)27/h1-4,11H,5-9H2,(H3,18,19)(H,20,23)(H,24,25)(H,26,27)
InChIKeyABZQRCZDFOXPGM-UHFFFAOYSA-N
MW391.38 g/mol
LogP-0.35
Rot. Bonds9

About 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid

3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid (PubChem CID 18989483) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid.

Molecular Properties

Compound Name3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
PubChem CID18989483
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid
SMILES[H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)CC(=O)O)C2=O)cc1
InChIInChI=1S/C17H21N5O6/c18-16(19)10-1-3-12(4-2-10)22-6-5-21(17(22)28)9-13(23)20-11(7-14(24)25)8-15(26)27/h1-4,11H,5-9H2,(H3,18,19)(H,20,23)(H,24,25)(H,26,27)
InChIKeyABZQRCZDFOXPGM-UHFFFAOYSA-N
XLogP-0.35
TPSA177.12 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic 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

2-[3-[4-(4-carbamimidoylphenyl)phenyl]-2-oxo-1,3-diazinan-1-yl]acetic acid
CID 15035961
3-[3-[4-(5-carbamimidoyl-2-pyridinyl)phenyl]-2-oxoimidazolidin-1-yl]propanoic acid
CID 22098578
3-[[1-(4-carbamimidoylphenyl)-2-oxopyrrolidin-3-yl]carbamoylamino]butanoic acid
CID 67752703
2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]-3,3-dimethylbutanoic acid
CID 18989509
methyl 2-amino-3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate;dihydrochloride
CID 22098614
3-[[2-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]acetyl]amino]propanoic acid
CID 18321664
acetic acid;3-[[2-[4-(4-carbamimidoylphenyl)-2-oxopiperazin-1-yl]acetyl]amino]-3-pyridin-2-ylpropanoic acid
CID 70154204
methyl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 54509657
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]pent-4-enoic acid
CID 70084595
(3S)-3-[3-[(4-carbamimidoylbenzoyl)amino]butanoylamino]-4-oxo-4-pyrrolidin-1-ylbutanoic acid
CID 70058727
3-[[2-[1-(4-carbamimidoylphenyl)-2-oxopiperidin-3-yl]acetyl]amino]-3-phenylpropanoic acid
CID 54262459
propan-2-yl 3-[4-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]phenyl]propanoate
CID 70043149

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid?
The IUPAC name of 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid (CID 18989483) is 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid.
What is the SMILES notation for 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid?
The canonical SMILES for 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid is [H]/N=C(\N)c1ccc(N2CCN(CC(=O)NC(CC(=O)O)CC(=O)O)C2=O)cc1.
What is the InChIKey of 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid?
The InChIKey is ABZQRCZDFOXPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O6/c18-16(19)10-1-3-12(4-2-10)22-6-5-21(17(22)28)9-13(23)20-11(7-14(24)25)8-15(26)27/h1-4,11H,5-9H2,(H3,18,19)(H,20,23)(H,24,25)(H,26,27).
What are the key properties of 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid?
3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid has a molecular weight of 391.38 g/mol, XLogP of -0.35, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-(4-carbamimidoylphenyl)-2-oxoimidazolidin-1-yl]acetyl]amino]pentanedioic acid is sourced from PubChem (CID 18989483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).