2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid

C18H23N5O5 — CID 67554642

IUPAC2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC2CN(C(CC)C(=O)O)C(=O)C(=O)N2CC)cc1
InChIInChI=1S/C18H23N5O5/c1-3-12(18(27)28)23-9-13(22(4-2)16(25)17(23)26)21-15(24)11-7-5-10(6-8-11)14(19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H3,19,20)(H,21,24)(H,27,28)
InChIKeyRWZDXNUSBIBMMF-UHFFFAOYSA-N
MW389.41 g/mol
LogP-0.42
Rot. Bonds7

About 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid

2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid (PubChem CID 67554642) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid.

Molecular Properties

Compound Name2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid
PubChem CID67554642
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NC2CN(C(CC)C(=O)O)C(=O)C(=O)N2CC)cc1
InChIInChI=1S/C18H23N5O5/c1-3-12(18(27)28)23-9-13(22(4-2)16(25)17(23)26)21-15(24)11-7-5-10(6-8-11)14(19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H3,19,20)(H,21,24)(H,27,28)
InChIKeyRWZDXNUSBIBMMF-UHFFFAOYSA-N
XLogP-0.42
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 5-0.42
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid?
The IUPAC name of 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid (CID 67554642) is 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid.
What is the SMILES notation for 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid?
The canonical SMILES for 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid is [H]/N=C(\N)c1ccc(C(=O)NC2CN(C(CC)C(=O)O)C(=O)C(=O)N2CC)cc1.
What is the InChIKey of 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid?
The InChIKey is RWZDXNUSBIBMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-3-12(18(27)28)23-9-13(22(4-2)16(25)17(23)26)21-15(24)11-7-5-10(6-8-11)14(19)20/h5-8,12-13H,3-4,9H2,1-2H3,(H3,19,20)(H,21,24)(H,27,28).
What are the key properties of 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid?
2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid has a molecular weight of 389.41 g/mol, XLogP of -0.42, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-carbamimidoylbenzoyl)amino]-4-ethyl-2,3-dioxopiperazin-1-yl]butanoic acid is sourced from PubChem (CID 67554642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).