1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

C23H32N2O6 — CID 12854269

IUPAC1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H32N2O6/c1-3-4-13-31-23(30)24-18(15-17-9-6-5-7-10-17)20(26)14-16(2)21(27)25-12-8-11-19(25)22(28)29/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,30)(H,28,29)
InChIKeySJZSCNBOYIWMHJ-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.79
Rot. Bonds11

About 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid

1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 12854269) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
PubChem CID12854269
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid
SMILESCCCCOC(=O)NC(Cc1ccccc1)C(=O)CC(C)C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C23H32N2O6/c1-3-4-13-31-23(30)24-18(15-17-9-6-5-7-10-17)20(26)14-16(2)21(27)25-12-8-11-19(25)22(28)29/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,30)(H,28,29)
InChIKeySJZSCNBOYIWMHJ-UHFFFAOYSA-N
XLogP2.79
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic 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 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid (CID 12854269) is 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is CCCCOC(=O)NC(Cc1ccccc1)C(=O)CC(C)C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is SJZSCNBOYIWMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-3-4-13-31-23(30)24-18(15-17-9-6-5-7-10-17)20(26)14-16(2)21(27)25-12-8-11-19(25)22(28)29/h5-7,9-10,16,18-19H,3-4,8,11-15H2,1-2H3,(H,24,30)(H,28,29).
What are the key properties of 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid?
1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 432.52 g/mol, XLogP of 2.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(butoxycarbonylamino)-2-methyl-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 12854269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).