2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

C25H29N5O4 — CID 18407573

IUPAC2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESN/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1
InChIInChI=1S/C25H29N5O4/c26-25(27-11-10-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-21(34-28-22)15-30-13-12-29(16-23(30)31)17-24(32)33/h1-9,21H,10-17H2,(H2,26,27)(H,32,33)
InChIKeyRGBCZRZZQZEDCN-UHFFFAOYSA-N
MW463.54 g/mol
LogP1.36
Rot. Bonds9

About 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid

2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (PubChem CID 18407573) has the molecular formula C25H29N5O4 and a molecular weight of 463.54 g/mol. Its IUPAC name is 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
PubChem CID18407573
Molecular FormulaC25H29N5O4
Molecular Weight463.54 g/mol
Exact Mass463.22
IUPAC Name2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid
SMILESN/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1
InChIInChI=1S/C25H29N5O4/c26-25(27-11-10-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-21(34-28-22)15-30-13-12-29(16-23(30)31)17-24(32)33/h1-9,21H,10-17H2,(H2,26,27)(H,32,33)
InChIKeyRGBCZRZZQZEDCN-UHFFFAOYSA-N
XLogP1.36
TPSA120.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid (CID 18407573) is 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is N/C(=N\CCc1ccccc1)c1ccc(C2=NOC(CN3CCN(CC(=O)O)CC3=O)C2)cc1.
What is the InChIKey of 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
The InChIKey is RGBCZRZZQZEDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4/c26-25(27-11-10-18-4-2-1-3-5-18)20-8-6-19(7-9-20)22-14-21(34-28-22)15-30-13-12-29(16-23(30)31)17-24(32)33/h1-9,21H,10-17H2,(H2,26,27)(H,32,33).
What are the key properties of 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid?
2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid has a molecular weight of 463.54 g/mol, XLogP of 1.36, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-[[3-[4-[N'-(2-phenylethyl)carbamimidoyl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 18407573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).