2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

C32H48N2O5S — CID 91044410

About 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate

2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (PubChem CID 91044410) has the molecular formula C32H48N2O5S and a molecular weight of 572.81 g/mol. Its IUPAC name is 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• PubChem CID: 91044410
• Molecular Formula: C32H48N2O5S
• Molecular Weight: 572.81 g/mol
• Exact Mass: 572.33
• IUPAC Name: 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate
• SMILES: CCCOCC1CC(CC(C)C)(C(=O)OCC(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)C1c1nccs1
• InChI: InChI=1S/C32H48N2O5S/c1-10-14-38-20-24-18-32(17-21(2)3,30(36)39-19-22(4)5)34(27(24)28-33-13-15-40-28)29(35)23-11-12-25(31(6,7)8)26(16-23)37-9/h11-13,15-16,21-22,24,27H,10,14,17-20H2,1-9H3
• InChIKey: VOYPQECZGWMNSD-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 77.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The IUPAC name of 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate (CID 91044410) is 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate.

What is the SMILES notation for 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The canonical SMILES for 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is CCCOCC1CC(CC(C)C)(C(=O)OCC(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)C1c1nccs1.

What is the InChIKey of 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

The InChIKey is VOYPQECZGWMNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N2O5S/c1-10-14-38-20-24-18-32(17-21(2)3,30(36)39-19-22(4)5)34(27(24)28-33-13-15-40-28)29(35)23-11-12-25(31(6,7)8)26(16-23)37-9/h11-13,15-16,21-22,24,27H,10,14,17-20H2,1-9H3.

What are the key properties of 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate?

2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate has a molecular weight of 572.81 g/mol, XLogP of 7.06, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl 1-(4-tert-butyl-3-methoxybenzoyl)-2-(2-methylpropyl)-4-(propoxymethyl)-5-(1,3-thiazol-2-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 91044410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).