(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide

C32H31N5O3 — CID 98102402

About (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide (PubChem CID 98102402) has the molecular formula C32H31N5O3 and a molecular weight of 533.63 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide
• PubChem CID: 98102402
• Molecular Formula: C32H31N5O3
• Molecular Weight: 533.63 g/mol
• Exact Mass: 533.24
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide
• SMILES: CCOc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C32H31N5O3/c1-2-40-29-20-12-9-17-26(29)31(32(39)33-21-24-13-5-3-6-14-24)36(22-25-15-7-4-8-16-25)30(38)23-37-28-19-11-10-18-27(28)34-35-37/h3-20,31H,2,21-23H2,1H3,(H,33,39)/t31-/m0/s1
• InChIKey: GPRCYVJLECIZMA-HKBQPEDESA-N
• XLogP: 4.92
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.63
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide (CID 98102402) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide is CCOc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(Cc1ccccc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide?

The InChIKey is GPRCYVJLECIZMA-HKBQPEDESA-N. The full InChI is InChI=1S/C32H31N5O3/c1-2-40-29-20-12-9-17-26(29)31(32(39)33-21-24-13-5-3-6-14-24)36(22-25-15-7-4-8-16-25)30(38)23-37-28-19-11-10-18-27(28)34-35-37/h3-20,31H,2,21-23H2,1H3,(H,33,39)/t31-/m0/s1.

What are the key properties of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide?

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide has a molecular weight of 533.63 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-benzylamino]-N-benzyl-2-(2-ethoxyphenyl)acetamide is sourced from PubChem (CID 98102402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).