(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione

C34H35N3O2 — CID 10346508

IUPAC(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H35N3O2/c35-22-8-7-13-32-33(38)36-31(23-25-14-18-29(19-15-25)27-9-3-1-4-10-27)34(39)37(32)24-26-16-20-30(21-17-26)28-11-5-2-6-12-28/h1-6,9-12,14-21,31-32H,7-8,13,22-24,35H2,(H,36,38)/t31-,32-/m0/s1
InChIKeyACZBDZQHAWUJDZ-ACHIHNKUSA-N
MW517.67 g/mol
LogP5.59
Rot. Bonds10

About (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione

(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione (PubChem CID 10346508) has the molecular formula C34H35N3O2 and a molecular weight of 517.67 g/mol. Its IUPAC name is (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
PubChem CID10346508
Molecular FormulaC34H35N3O2
Molecular Weight517.67 g/mol
Exact Mass517.27
IUPAC Name(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione
SMILESNCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H35N3O2/c35-22-8-7-13-32-33(38)36-31(23-25-14-18-29(19-15-25)27-9-3-1-4-10-27)34(39)37(32)24-26-16-20-30(21-17-26)28-11-5-2-6-12-28/h1-6,9-12,14-21,31-32H,7-8,13,22-24,35H2,(H,36,38)/t31-,32-/m0/s1
InChIKeyACZBDZQHAWUJDZ-ACHIHNKUSA-N
XLogP5.59
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.67
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione 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 (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The IUPAC name of (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione (CID 10346508) is (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione is NCCCC[C@H]1C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N1Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione?
The InChIKey is ACZBDZQHAWUJDZ-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H35N3O2/c35-22-8-7-13-32-33(38)36-31(23-25-14-18-29(19-15-25)27-9-3-1-4-10-27)34(39)37(32)24-26-16-20-30(21-17-26)28-11-5-2-6-12-28/h1-6,9-12,14-21,31-32H,7-8,13,22-24,35H2,(H,36,38)/t31-,32-/m0/s1.
What are the key properties of (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione?
(3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione has a molecular weight of 517.67 g/mol, XLogP of 5.59, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-6-(4-aminobutyl)-1,3-bis[(4-phenylphenyl)methyl]piperazine-2,5-dione is sourced from PubChem (CID 10346508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).