2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid

C16H19N5O5 — CID 10498794

IUPAC2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIInChI=1S/C16H19N5O5/c17-15(18)10-1-3-11(4-2-10)16(26)19-7-12(22)20-5-6-21(9-14(24)25)13(23)8-20/h1-4H,5-9H2,(H3,17,18)(H,19,26)(H,24,25)
InChIKeyJFXCXKARPDXSFP-UHFFFAOYSA-N
MW361.36 g/mol
LogP-1.54
Rot. Bonds6

About 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid

2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (PubChem CID 10498794) has the molecular formula C16H19N5O5 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
PubChem CID10498794
Molecular FormulaC16H19N5O5
Molecular Weight361.36 g/mol
Exact Mass361.14
IUPAC Name2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1
InChIInChI=1S/C16H19N5O5/c17-15(18)10-1-3-11(4-2-10)16(26)19-7-12(22)20-5-6-21(9-14(24)25)13(23)8-20/h1-4H,5-9H2,(H3,17,18)(H,19,26)(H,24,25)
InChIKeyJFXCXKARPDXSFP-UHFFFAOYSA-N
XLogP-1.54
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 5-1.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid (CID 10498794) is 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is [H]/N=C(\N)c1ccc(C(=O)NCC(=O)N2CCN(CC(=O)O)C(=O)C2)cc1.
What is the InChIKey of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
The InChIKey is JFXCXKARPDXSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O5/c17-15(18)10-1-3-11(4-2-10)16(26)19-7-12(22)20-5-6-21(9-14(24)25)13(23)8-20/h1-4H,5-9H2,(H3,17,18)(H,19,26)(H,24,25).
What are the key properties of 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid?
2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid has a molecular weight of 361.36 g/mol, XLogP of -1.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4-carbamimidoylbenzoyl)amino]acetyl]-2-oxopiperazin-1-yl]acetic acid is sourced from PubChem (CID 10498794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).