(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

C31H37N5O4 — CID 98103295

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98103295) 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]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98103295
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: COc1cccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2C)c1OC
• InChI: InChI=1S/C31H37N5O4/c1-20(2)17-18-32-31(38)29(23-12-10-16-27(39-5)30(23)40-6)36(25-15-9-11-21(3)22(25)4)28(37)19-35-26-14-8-7-13-24(26)33-34-35/h7-16,20,29H,17-19H2,1-6H3,(H,32,38)/t29-/m0/s1
• InChIKey: CLYWIHCHKZYQFI-LJAQVGFWSA-N
• XLogP: 5.00
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	5.00
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]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98103295) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is COc1cccc([C@@H](C(=O)NCCC(C)C)N(C(=O)Cn2nnc3ccccc32)c2cccc(C)c2C)c1OC.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is CLYWIHCHKZYQFI-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-20(2)17-18-32-31(38)29(23-12-10-16-27(39-5)30(23)40-6)36(25-15-9-11-21(3)22(25)4)28(37)19-35-26-14-8-7-13-24(26)33-34-35/h7-16,20,29H,17-19H2,1-6H3,(H,32,38)/t29-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 5.00, 11 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]-2,3-dimethylanilino)-2-(2,3-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98103295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).