(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

C31H37N5O4 — CID 98103125

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (PubChem CID 98103125) 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-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 98103125
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide
• SMILES: CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H37N5O4/c1-6-22-11-7-9-13-25(22)36(29(37)20-35-26-14-10-8-12-24(26)33-34-35)30(31(38)32-18-17-21(2)3)23-15-16-27(39-4)28(19-23)40-5/h7-16,19,21,30H,6,17-18,20H2,1-5H3,(H,32,38)/t30-/m0/s1
• InChIKey: UDMSMFINZHNPGK-PMERELPUSA-N
• XLogP: 4.95
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.95
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-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide (CID 98103125) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is CCc1ccccc1N(C(=O)Cn1nnc2ccccc21)[C@H](C(=O)NCCC(C)C)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is UDMSMFINZHNPGK-PMERELPUSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-6-22-11-7-9-13-25(22)36(29(37)20-35-26-14-10-8-12-24(26)33-34-35)30(31(38)32-18-17-21(2)3)23-15-16-27(39-4)28(19-23)40-5/h7-16,19,21,30H,6,17-18,20H2,1-5H3,(H,32,38)/t30-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 543.67 g/mol, XLogP of 4.95, 12 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-ethylanilino)-2-(3,4-dimethoxyphenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 98103125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).