(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

C25H34F3N3O4 — CID 73354820

About (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 73354820) has the molecular formula C25H34F3N3O4 and a molecular weight of 497.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 73354820
• Molecular Formula: C25H34F3N3O4
• Molecular Weight: 497.56 g/mol
• Exact Mass: 497.25
• IUPAC Name: (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide
• SMILES: Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C
• InChI: InChI=1S/C25H34F3N3O4/c1-13(2)19(21(32)25(26,27)28)29-23(34)18-8-7-11-31(18)24(35)20(14(3)4)30-22(33)17-10-9-15(5)16(6)12-17/h9-10,12-14,18-20H,7-8,11H2,1-6H3,(H,29,34)(H,30,33)/t18-,19-,20-/m0/s1
• InChIKey: MCHKHUNESRIYCD-UFYCRDLUSA-N
• XLogP: 3.32
• TPSA: 95.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.56
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide (CID 73354820) is (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is Cc1ccc(C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C)cc1C.

What is the InChIKey of (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is MCHKHUNESRIYCD-UFYCRDLUSA-N. The full InChI is InChI=1S/C25H34F3N3O4/c1-13(2)19(21(32)25(26,27)28)29-23(34)18-8-7-11-31(18)24(35)20(14(3)4)30-22(33)17-10-9-15(5)16(6)12-17/h9-10,12-14,18-20H,7-8,11H2,1-6H3,(H,29,34)(H,30,33)/t18-,19-,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 497.56 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoyl]-N-[(3S)-1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73354820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).