(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide

C31H27N5O4 — CID 1463572

About (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide (PubChem CID 1463572) has the molecular formula C31H27N5O4 and a molecular weight of 533.59 g/mol. Its IUPAC name is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide
• PubChem CID: 1463572
• Molecular Formula: C31H27N5O4
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.21
• IUPAC Name: (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C31H27N5O4/c1-21-9-5-6-12-24(21)30(31(38)32-18-22-10-3-2-4-11-22)36(23-15-16-27-28(17-23)40-20-39-27)29(37)19-35-26-14-8-7-13-25(26)33-34-35/h2-17,30H,18-20H2,1H3,(H,32,38)/t30-/m0/s1
• InChIKey: JLSWPGPYGNJPFW-PMERELPUSA-N
• XLogP: 4.56
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide?

The IUPAC name of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide (CID 1463572) is (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide.

What is the SMILES notation for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide?

The canonical SMILES for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide is Cc1ccccc1[C@@H](C(=O)NCc1ccccc1)N(C(=O)Cn1nnc2ccccc21)c1ccc2c(c1)OCO2.

What is the InChIKey of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide?

The InChIKey is JLSWPGPYGNJPFW-PMERELPUSA-N. The full InChI is InChI=1S/C31H27N5O4/c1-21-9-5-6-12-24(21)30(31(38)32-18-22-10-3-2-4-11-22)36(23-15-16-27-28(17-23)40-20-39-27)29(37)19-35-26-14-8-7-13-25(26)33-34-35/h2-17,30H,18-20H2,1H3,(H,32,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide?

(2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide has a molecular weight of 533.59 g/mol, XLogP of 4.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[1,3-benzodioxol-5-yl-[2-(benzotriazol-1-yl)acetyl]amino]-N-benzyl-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 1463572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).