3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C25H25F4N3O6 — CID 166722169

IUPAC3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H]1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CCN1Cc1ccccc1
InChIInChI=1S/C25H25F4N3O6/c1-14-25(37)32(8-7-31(14)11-15-5-3-2-4-6-15)12-20(34)30-18(10-21(35)36)19(33)13-38-24-22(28)16(26)9-17(27)23(24)29/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,30,34)(H,35,36)/t14-,18?/m1/s1
InChIKeyPNWSZUDCWQIBOW-IKJXHCRLSA-N
MW539.48 g/mol
LogP1.88
Rot. Bonds11

About 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 166722169) has the molecular formula C25H25F4N3O6 and a molecular weight of 539.48 g/mol. Its IUPAC name is 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID166722169
Molecular FormulaC25H25F4N3O6
Molecular Weight539.48 g/mol
Exact Mass539.17
IUPAC Name3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@@H]1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CCN1Cc1ccccc1
InChIInChI=1S/C25H25F4N3O6/c1-14-25(37)32(8-7-31(14)11-15-5-3-2-4-6-15)12-20(34)30-18(10-21(35)36)19(33)13-38-24-22(28)16(26)9-17(27)23(24)29/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,30,34)(H,35,36)/t14-,18?/m1/s1
InChIKeyPNWSZUDCWQIBOW-IKJXHCRLSA-N
XLogP1.88
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 166722169) is 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@@H]1C(=O)N(CC(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)CCN1Cc1ccccc1.
What is the InChIKey of 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is PNWSZUDCWQIBOW-IKJXHCRLSA-N. The full InChI is InChI=1S/C25H25F4N3O6/c1-14-25(37)32(8-7-31(14)11-15-5-3-2-4-6-15)12-20(34)30-18(10-21(35)36)19(33)13-38-24-22(28)16(26)9-17(27)23(24)29/h2-6,9,14,18H,7-8,10-13H2,1H3,(H,30,34)(H,35,36)/t14-,18?/m1/s1.
What are the key properties of 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 539.48 g/mol, XLogP of 1.88, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(3R)-4-benzyl-3-methyl-2-oxopiperazin-1-yl]acetyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 166722169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).