[3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

C26H35N3O5S — CID 166173442

About [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate

[3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (PubChem CID 166173442) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• PubChem CID: 166173442
• Molecular Formula: C26H35N3O5S
• Molecular Weight: 501.65 g/mol
• Exact Mass: 501.23
• IUPAC Name: [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
• SMILES: Cc1ncsc1-c1cccc(OC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c1
• InChI: InChI=1S/C26H35N3O5S/c1-16-20(35-15-27-16)17-10-8-11-18(14-17)33-23(31)19-12-9-13-29(19)22(30)21(25(2,3)4)28-24(32)34-26(5,6)7/h8,10-11,14-15,19,21H,9,12-13H2,1-7H3,(H,28,32)/t19-,21?/m0/s1
• InChIKey: JGVLVKSIUZRGBO-ZQRQZVKFSA-N
• XLogP: 4.95
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.65
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The IUPAC name of [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate (CID 166173442) is [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is Cc1ncsc1-c1cccc(OC(=O)[C@@H]2CCCN2C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)c1.

What is the InChIKey of [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

The InChIKey is JGVLVKSIUZRGBO-ZQRQZVKFSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-16-20(35-15-27-16)17-10-8-11-18(14-17)33-23(31)19-12-9-13-29(19)22(30)21(25(2,3)4)28-24(32)34-26(5,6)7/h8,10-11,14-15,19,21H,9,12-13H2,1-7H3,(H,28,32)/t19-,21?/m0/s1.

What are the key properties of [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate?

[3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methyl-1,3-thiazol-5-yl)phenyl] (2S)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 166173442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).