2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one

C32H48N4O3 — CID 58425391

IUPAC2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one
SMILESCCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CCC(=O)CCCCN3CCCC3=O)cc2)C1=O
InChIInChI=1S/C32H48N4O3/c1-2-3-20-32(23-26-10-5-4-6-11-26)30(39)36(31(33)34-32)24-27-16-14-25(15-17-27)18-19-28(37)12-7-8-21-35-22-9-13-29(35)38/h14-17,26H,2-13,18-24H2,1H3,(H2,33,34)
InChIKeyBHYHLDZDDFJQGA-UHFFFAOYSA-N
MW536.76 g/mol
LogP5.54
Rot. Bonds15

About 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one

2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one (PubChem CID 58425391) has the molecular formula C32H48N4O3 and a molecular weight of 536.76 g/mol. Its IUPAC name is 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one.

Molecular Properties

Compound Name2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one
PubChem CID58425391
Molecular FormulaC32H48N4O3
Molecular Weight536.76 g/mol
Exact Mass536.37
IUPAC Name2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one
SMILESCCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CCC(=O)CCCCN3CCCC3=O)cc2)C1=O
InChIInChI=1S/C32H48N4O3/c1-2-3-20-32(23-26-10-5-4-6-11-26)30(39)36(31(33)34-32)24-27-16-14-25(15-17-27)18-19-28(37)12-7-8-21-35-22-9-13-29(35)38/h14-17,26H,2-13,18-24H2,1H3,(H2,33,34)
InChIKeyBHYHLDZDDFJQGA-UHFFFAOYSA-N
XLogP5.54
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.76
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one 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 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one?
The IUPAC name of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one (CID 58425391) is 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one.
What is the SMILES notation for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one?
The canonical SMILES for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one is CCCCC1(CC2CCCCC2)N=C(N)N(Cc2ccc(CCC(=O)CCCCN3CCCC3=O)cc2)C1=O.
What is the InChIKey of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one?
The InChIKey is BHYHLDZDDFJQGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N4O3/c1-2-3-20-32(23-26-10-5-4-6-11-26)30(39)36(31(33)34-32)24-27-16-14-25(15-17-27)18-19-28(37)12-7-8-21-35-22-9-13-29(35)38/h14-17,26H,2-13,18-24H2,1H3,(H2,33,34).
What are the key properties of 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one?
2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one has a molecular weight of 536.76 g/mol, XLogP of 5.54, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-butyl-5-(cyclohexylmethyl)-3-[[4-[3-oxo-7-(2-oxopyrrolidin-1-yl)heptyl]phenyl]methyl]imidazol-4-one is sourced from PubChem (CID 58425391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).