(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

C25H34F3N3O6 — CID 10530236

About (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (PubChem CID 10530236) has the molecular formula C25H34F3N3O6 and a molecular weight of 529.56 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• PubChem CID: 10530236
• Molecular Formula: C25H34F3N3O6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.24
• IUPAC Name: (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide
• SMILES: COc1cccc(OC)c1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C
• InChI: InChI=1S/C25H34F3N3O6/c1-13(2)19(21(32)25(26,27)28)29-22(33)15-9-8-12-31(15)24(35)20(14(3)4)30-23(34)18-16(36-5)10-7-11-17(18)37-6/h7,10-11,13-15,19-20H,8-9,12H2,1-6H3,(H,29,33)(H,30,34)/t15-,19?,20-/m0/s1
• InChIKey: UCLPVAZOHLFRPO-VBSNWNEZSA-N
• XLogP: 2.72
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide (CID 10530236) is (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is COc1cccc(OC)c1C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)C(F)(F)F)C(C)C)C(C)C.

What is the InChIKey of (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

The InChIKey is UCLPVAZOHLFRPO-VBSNWNEZSA-N. The full InChI is InChI=1S/C25H34F3N3O6/c1-13(2)19(21(32)25(26,27)28)29-22(33)15-9-8-12-31(15)24(35)20(14(3)4)30-23(34)18-16(36-5)10-7-11-17(18)37-6/h7,10-11,13-15,19-20H,8-9,12H2,1-6H3,(H,29,33)(H,30,34)/t15-,19?,20-/m0/s1.

What are the key properties of (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide?

(2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide has a molecular weight of 529.56 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-2-[(2,6-dimethoxybenzoyl)amino]-3-methylbutanoyl]-N-(1,1,1-trifluoro-4-methyl-2-oxopentan-3-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 10530236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).