4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid

C26H30N2O7 — CID 6445602

IUPAC4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCCN1CCN(Cc2ccccc2Cc2ccccc2)CC1=O
InChIInChI=1S/C22H26N2O3.C4H4O4/c25-21-17-23(13-14-24(21)12-6-11-22(26)27)16-20-10-5-4-9-19(20)15-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h1-5,7-10H,6,11-17H2,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFHQBZSRGPFRFTI-BTJKTKAUSA-N
MW482.53 g/mol
LogP2.50
Rot. Bonds10

About 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid

4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid (PubChem CID 6445602) has the molecular formula C26H30N2O7 and a molecular weight of 482.53 g/mol. Its IUPAC name is 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid
PubChem CID6445602
Molecular FormulaC26H30N2O7
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CCCN1CCN(Cc2ccccc2Cc2ccccc2)CC1=O
InChIInChI=1S/C22H26N2O3.C4H4O4/c25-21-17-23(13-14-24(21)12-6-11-22(26)27)16-20-10-5-4-9-19(20)15-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h1-5,7-10H,6,11-17H2,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFHQBZSRGPFRFTI-BTJKTKAUSA-N
XLogP2.50
TPSA135.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid?
The IUPAC name of 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid (CID 6445602) is 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid is O=C(O)/C=C\C(=O)O.O=C(O)CCCN1CCN(Cc2ccccc2Cc2ccccc2)CC1=O.
What is the InChIKey of 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid?
The InChIKey is FHQBZSRGPFRFTI-BTJKTKAUSA-N. The full InChI is InChI=1S/C22H26N2O3.C4H4O4/c25-21-17-23(13-14-24(21)12-6-11-22(26)27)16-20-10-5-4-9-19(20)15-18-7-2-1-3-8-18;5-3(6)1-2-4(7)8/h1-5,7-10H,6,11-17H2,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid?
4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid has a molecular weight of 482.53 g/mol, XLogP of 2.50, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-benzylphenyl)methyl]-2-oxopiperazin-1-yl]butanoic acid;(Z)-but-2-enedioic acid is sourced from PubChem (CID 6445602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).