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

C27H34N2O4S — CID 70686962

IUPACmethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate
SMILESCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-3-4-5-12-17-24(30)28(19-25(31)33-2)18-23-20-34-27(22-15-10-7-11-16-22)29(23)26(32)21-13-8-6-9-14-21/h6-11,13-16,23,27H,3-5,12,17-20H2,1-2H3/t23-,27?/m1/s1
InChIKeyCENFSYWBHMGYPH-BRIWLPCBSA-N
MW482.65 g/mol
LogP4.91
Rot. Bonds11

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

methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate (PubChem CID 70686962) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate
PubChem CID70686962
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC Namemethyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate
SMILESCCCCCCC(=O)N(CC(=O)OC)C[C@@H]1CSC(c2ccccc2)N1C(=O)c1ccccc1
InChIInChI=1S/C27H34N2O4S/c1-3-4-5-12-17-24(30)28(19-25(31)33-2)18-23-20-34-27(22-15-10-7-11-16-22)29(23)26(32)21-13-8-6-9-14-21/h6-11,13-16,23,27H,3-5,12,17-20H2,1-2H3/t23-,27?/m1/s1
InChIKeyCENFSYWBHMGYPH-BRIWLPCBSA-N
XLogP4.91
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.91
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-heptanoylamino]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-heptanoylamino]acetate?
The IUPAC name of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate (CID 70686962) is methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate.
What is the SMILES notation for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate?
The canonical SMILES for methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate is CCCCCCC(=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-heptanoylamino]acetate?
The InChIKey is CENFSYWBHMGYPH-BRIWLPCBSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-3-4-5-12-17-24(30)28(19-25(31)33-2)18-23-20-34-27(22-15-10-7-11-16-22)29(23)26(32)21-13-8-6-9-14-21/h6-11,13-16,23,27H,3-5,12,17-20H2,1-2H3/t23-,27?/m1/s1.
What are the key properties of methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate?
methyl 2-[[(4R)-3-benzoyl-2-phenyl-1,3-thiazolidin-4-yl]methyl-heptanoylamino]acetate has a molecular weight of 482.65 g/mol, XLogP of 4.91, 11 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-heptanoylamino]acetate is sourced from PubChem (CID 70686962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).