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

C24H27N5O5 — CID 22122240

IUPAC3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)O)c3ccc(C)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H27N5O5/c1-15-2-4-16(5-3-15)19(14-20(30)31)29-13-12-28(23(33)24(29)34)11-10-27-22(32)18-8-6-17(7-9-18)21(25)26/h2-9,19H,10-14H2,1H3,(H3,25,26)(H,27,32)(H,30,31)
InChIKeyIQSOURFLQZEUOW-UHFFFAOYSA-N
MW465.51 g/mol
LogP0.90
Rot. Bonds9

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

3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (PubChem CID 22122240) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
PubChem CID22122240
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Name3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)O)c3ccc(C)cc3)C(=O)C2=O)cc1
InChIInChI=1S/C24H27N5O5/c1-15-2-4-16(5-3-15)19(14-20(30)31)29-13-12-28(23(33)24(29)34)11-10-27-22(32)18-8-6-17(7-9-18)21(25)26/h2-9,19H,10-14H2,1H3,(H3,25,26)(H,27,32)(H,30,31)
InChIKeyIQSOURFLQZEUOW-UHFFFAOYSA-N
XLogP0.90
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 50.90
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 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The IUPAC name of 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid (CID 22122240) is 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid.
What is the SMILES notation for 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The canonical SMILES for 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is [H]/N=C(\N)c1ccc(C(=O)NCCN2CCN(C(CC(=O)O)c3ccc(C)cc3)C(=O)C2=O)cc1.
What is the InChIKey of 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
The InChIKey is IQSOURFLQZEUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-15-2-4-16(5-3-15)19(14-20(30)31)29-13-12-28(23(33)24(29)34)11-10-27-22(32)18-8-6-17(7-9-18)21(25)26/h2-9,19H,10-14H2,1H3,(H3,25,26)(H,27,32)(H,30,31).
What are the key properties of 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid?
3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid has a molecular weight of 465.51 g/mol, XLogP of 0.90, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(4-carbamimidoylbenzoyl)amino]ethyl]-2,3-dioxopiperazin-1-yl]-3-(4-methylphenyl)propanoic acid is sourced from PubChem (CID 22122240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).