(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide

C32H31N5O2 — CID 1463588

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide (PubChem CID 1463588) has the molecular formula C32H31N5O2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide
• PubChem CID: 1463588
• Molecular Formula: C32H31N5O2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.25
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1c(C)cccc1C
• InChI: InChI=1S/C32H31N5O2/c1-22-12-7-8-17-26(22)31(32(39)33-20-25-15-5-4-6-16-25)37(30-23(2)13-11-14-24(30)3)29(38)21-36-28-19-10-9-18-27(28)34-35-36/h4-19,31H,20-21H2,1-3H3,(H,33,39)/t31-/m0/s1
• InChIKey: HVKRHNJRZWSRHN-HKBQPEDESA-N
• XLogP: 5.45
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide (CID 1463588) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide.

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

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide is Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1c(C)cccc1C.

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

The InChIKey is HVKRHNJRZWSRHN-HKBQPEDESA-N. The full InChI is InChI=1S/C32H31N5O2/c1-22-12-7-8-17-26(22)31(32(39)33-20-25-15-5-4-6-16-25)37(30-23(2)13-11-14-24(30)3)29(38)21-36-28-19-10-9-18-27(28)34-35-36/h4-19,31H,20-21H2,1-3H3,(H,33,39)/t31-/m0/s1.

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

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide has a molecular weight of 517.63 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2,6-dimethylanilino)-N-benzyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 1463588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).