methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

C32H41N5O6S — CID 25153851

About methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate

methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (PubChem CID 25153851) has the molecular formula C32H41N5O6S and a molecular weight of 623.78 g/mol. Its IUPAC name is methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
• PubChem CID: 25153851
• Molecular Formula: C32H41N5O6S
• Molecular Weight: 623.78 g/mol
• Exact Mass: 623.28
• IUPAC Name: methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate
• SMILES: COC(=O)C1(NC(C)=O)CC(Cn2cccn2)(C(=O)C(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)C1c1nccs1
• InChI: InChI=1S/C32H41N5O6S/c1-20(38)35-32(28(41)43-9)18-31(27(40)30(5,6)7,19-36-15-10-13-34-36)37(24(32)25-33-14-16-44-25)26(39)21-11-12-22(29(2,3)4)23(17-21)42-8/h10-17,24H,18-19H2,1-9H3,(H,35,38)
• InChIKey: PFMSFDJFQWMRHU-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 132.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.78
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?

The IUPAC name of methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate (CID 25153851) is methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?

The canonical SMILES for methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is COC(=O)C1(NC(C)=O)CC(Cn2cccn2)(C(=O)C(C)(C)C)N(C(=O)c2ccc(C(C)(C)C)c(OC)c2)C1c1nccs1.

What is the InChIKey of methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?

The InChIKey is PFMSFDJFQWMRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O6S/c1-20(38)35-32(28(41)43-9)18-31(27(40)30(5,6)7,19-36-15-10-13-34-36)37(24(32)25-33-14-16-44-25)26(39)21-11-12-22(29(2,3)4)23(17-21)42-8/h10-17,24H,18-19H2,1-9H3,(H,35,38).

What are the key properties of methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate?

methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate has a molecular weight of 623.78 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-acetamido-1-(4-tert-butyl-3-methoxybenzoyl)-5-(2,2-dimethylpropanoyl)-5-(pyrazol-1-ylmethyl)-2-(1,3-thiazol-2-yl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 25153851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).