methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate

C26H41N3O5S — CID 24747549

IUPACmethyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCCCCNC(=O)[C@H](NC(=O)COc1ccccc1)[C@@H]1NC(C(=O)OC)C(C)(C)S1
InChIInChI=1S/C26H41N3O5S/c1-5-6-7-8-9-10-14-17-27-23(31)21(24-29-22(25(32)33-4)26(2,3)35-24)28-20(30)18-34-19-15-12-11-13-16-19/h11-13,15-16,21-22,24,29H,5-10,14,17-18H2,1-4H3,(H,27,31)(H,28,30)/t21-,22?,24+/m0/s1
InChIKeyFTSZHRYQVLUNCC-RRUPDEEPSA-N
MW507.70 g/mol
LogP3.40
Rot. Bonds15

About methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate

methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate (PubChem CID 24747549) has the molecular formula C26H41N3O5S and a molecular weight of 507.70 g/mol. Its IUPAC name is methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate
PubChem CID24747549
Molecular FormulaC26H41N3O5S
Molecular Weight507.70 g/mol
Exact Mass507.28
IUPAC Namemethyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate
SMILESCCCCCCCCCNC(=O)[C@H](NC(=O)COc1ccccc1)[C@@H]1NC(C(=O)OC)C(C)(C)S1
InChIInChI=1S/C26H41N3O5S/c1-5-6-7-8-9-10-14-17-27-23(31)21(24-29-22(25(32)33-4)26(2,3)35-24)28-20(30)18-34-19-15-12-11-13-16-19/h11-13,15-16,21-22,24,29H,5-10,14,17-18H2,1-4H3,(H,27,31)(H,28,30)/t21-,22?,24+/m0/s1
InChIKeyFTSZHRYQVLUNCC-RRUPDEEPSA-N
XLogP3.40
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate 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 (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate (CID 24747549) is methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate is CCCCCCCCCNC(=O)[C@H](NC(=O)COc1ccccc1)[C@@H]1NC(C(=O)OC)C(C)(C)S1.
What is the InChIKey of methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is FTSZHRYQVLUNCC-RRUPDEEPSA-N. The full InChI is InChI=1S/C26H41N3O5S/c1-5-6-7-8-9-10-14-17-27-23(31)21(24-29-22(25(32)33-4)26(2,3)35-24)28-20(30)18-34-19-15-12-11-13-16-19/h11-13,15-16,21-22,24,29H,5-10,14,17-18H2,1-4H3,(H,27,31)(H,28,30)/t21-,22?,24+/m0/s1.
What are the key properties of methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate?
methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 507.70 g/mol, XLogP of 3.40, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5,5-dimethyl-2-[(1S)-2-(nonylamino)-2-oxo-1-[(2-phenoxyacetyl)amino]ethyl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 24747549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).