methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate

C31H42N2O4S — CID 70691140

IUPACmethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate
SMILESCCCCCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-16-21-28(34)32(23-29(35)37-2)22-27-24-38-31(26-19-14-11-15-20-26)33(27)30(36)25-17-12-10-13-18-25/h10-15,17-20,27,31H,3-9,16,21-24H2,1-2H3/t27-,31?/m1/s1
InChIKeyZBZPNMLCCCAGAB-RCEYKGAOSA-N
MW538.75 g/mol
LogP6.48
Rot. Bonds15

About methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate

methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate (PubChem CID 70691140) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate
PubChem CID70691140
Molecular FormulaC31H42N2O4S
Molecular Weight538.75 g/mol
Exact Mass538.29
IUPAC Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate
SMILESCCCCCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-16-21-28(34)32(23-29(35)37-2)22-27-24-38-31(26-19-14-11-15-20-26)33(27)30(36)25-17-12-10-13-18-25/h10-15,17-20,27,31H,3-9,16,21-24H2,1-2H3/t27-,31?/m1/s1
InChIKeyZBZPNMLCCCAGAB-RCEYKGAOSA-N
XLogP6.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate 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 methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate?
The IUPAC name of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate (CID 70691140) is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate.
What is the SMILES notation for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate?
The canonical SMILES for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate is CCCCCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1.
What is the InChIKey of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate?
The InChIKey is ZBZPNMLCCCAGAB-RCEYKGAOSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-3-4-5-6-7-8-9-16-21-28(34)32(23-29(35)37-2)22-27-24-38-31(26-19-14-11-15-20-26)33(27)30(36)25-17-12-10-13-18-25/h10-15,17-20,27,31H,3-9,16,21-24H2,1-2H3/t27-,31?/m1/s1.
What are the key properties of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate?
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate has a molecular weight of 538.75 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-undecanoylamino]acetate is sourced from PubChem (CID 70691140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).