3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid

C20H23N5O5S — CID 22122315

IUPAC3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3cncs3)C(=O)C2=O)cc1
InChIInChI=1S/C20H23N5O5S/c21-18(22)13-2-4-14(5-3-13)30-9-1-6-24-7-8-25(20(29)19(24)28)15(10-17(26)27)16-11-23-12-31-16/h2-5,11-12,15H,1,6-10H2,(H3,21,22)(H,26,27)
InChIKeyJIYGDBCKFJJDKI-UHFFFAOYSA-N
MW445.50 g/mol
LogP1.08
Rot. Bonds10

About 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid

3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid (PubChem CID 22122315) has the molecular formula C20H23N5O5S and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
PubChem CID22122315
Molecular FormulaC20H23N5O5S
Molecular Weight445.50 g/mol
Exact Mass445.14
IUPAC Name3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3cncs3)C(=O)C2=O)cc1
InChIInChI=1S/C20H23N5O5S/c21-18(22)13-2-4-14(5-3-13)30-9-1-6-24-7-8-25(20(29)19(24)28)15(10-17(26)27)16-11-23-12-31-16/h2-5,11-12,15H,1,6-10H2,(H3,21,22)(H,26,27)
InChIKeyJIYGDBCKFJJDKI-UHFFFAOYSA-N
XLogP1.08
TPSA149.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid (CID 22122315) is 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid is [H]/N=C(\N)c1ccc(OCCCN2CCN(C(CC(=O)O)c3cncs3)C(=O)C2=O)cc1.
What is the InChIKey of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid?
The InChIKey is JIYGDBCKFJJDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O5S/c21-18(22)13-2-4-14(5-3-13)30-9-1-6-24-7-8-25(20(29)19(24)28)15(10-17(26)27)16-11-23-12-31-16/h2-5,11-12,15H,1,6-10H2,(H3,21,22)(H,26,27).
What are the key properties of 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid?
3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid has a molecular weight of 445.50 g/mol, XLogP of 1.08, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-carbamimidoylphenoxy)propyl]-2,3-dioxopiperazin-1-yl]-3-(1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 22122315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).