(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

C31H37N5O4 — CID 98101152

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (PubChem CID 98101152) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• PubChem CID: 98101152
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)c1c(C)cccc1C
• InChI: InChI=1S/C31H37N5O4/c1-8-31(4,5)32-30(38)29(23-17-16-22(39-6)18-26(23)40-7)36(28-20(2)12-11-13-21(28)3)27(37)19-35-25-15-10-9-14-24(25)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m0/s1
• InChIKey: YNINJGZSSNKKGM-LJAQVGFWSA-N
• XLogP: 5.14
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide (CID 98101152) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is CCC(C)(C)NC(=O)[C@H](c1ccc(OC)cc1OC)N(C(=O)Cn1nnc2ccccc21)c1c(C)cccc1C.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

The InChIKey is YNINJGZSSNKKGM-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-8-31(4,5)32-30(38)29(23-17-16-22(39-6)18-26(23)40-7)36(28-20(2)12-11-13-21(28)3)27(37)19-35-25-15-10-9-14-24(25)33-34-35/h9-18,29H,8,19H2,1-7H3,(H,32,38)/t29-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-2-(2,4-dimethoxyphenyl)-N-(2-methylbutan-2-yl)acetamide is sourced from PubChem (CID 98101152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).