tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate

C32H41N7O3S — CID 166345113

About tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166345113) has the molecular formula C32H41N7O3S and a molecular weight of 603.79 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 166345113
• Molecular Formula: C32H41N7O3S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.30
• IUPAC Name: tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate
• SMILES: Cc1ccccc1-n1nc(C)c(CN(C)C(=O)[C@H]2CC(n3cc(-c4cc(C)c(C)s4)nn3)CN2C(=O)OC(C)(C)C)c1C
• InChI: InChI=1S/C32H41N7O3S/c1-19-12-10-11-13-27(19)39-22(4)25(21(3)34-39)17-36(9)30(40)28-15-24(16-37(28)31(41)42-32(6,7)8)38-18-26(33-35-38)29-14-20(2)23(5)43-29/h10-14,18,24,28H,15-17H2,1-9H3/t24?,28-/m1/s1
• InChIKey: DSJWCNSGICDWNO-ITCMONMYSA-N
• XLogP: 5.94
• TPSA: 98.38 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 166345113) is tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate is Cc1ccccc1-n1nc(C)c(CN(C)C(=O)[C@H]2CC(n3cc(-c4cc(C)c(C)s4)nn3)CN2C(=O)OC(C)(C)C)c1C.

What is the InChIKey of tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is DSJWCNSGICDWNO-ITCMONMYSA-N. The full InChI is InChI=1S/C32H41N7O3S/c1-19-12-10-11-13-27(19)39-22(4)25(21(3)34-39)17-36(9)30(40)28-15-24(16-37(28)31(41)42-32(6,7)8)38-18-26(33-35-38)29-14-20(2)23(5)43-29/h10-14,18,24,28H,15-17H2,1-9H3/t24?,28-/m1/s1.

What are the key properties of tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 603.79 g/mol, XLogP of 5.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-2-[[3,5-dimethyl-1-(2-methylphenyl)pyrazol-4-yl]methyl-methylcarbamoyl]-4-[4-(4,5-dimethylthiophen-2-yl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166345113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).