(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H34N6O4 — CID 98098491

About (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098491) has the molecular formula C31H34N6O4 and a molecular weight of 554.65 g/mol. Its IUPAC name is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098491
• Molecular Formula: C31H34N6O4
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.26
• IUPAC Name: (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)cc1
• InChI: InChI=1S/C31H34N6O4/c1-21(38)22-10-16-25(17-11-22)37(29(39)20-36-28-9-5-4-8-27(28)33-34-36)30(23-12-14-24(15-13-23)35(2)3)31(40)32-19-26-7-6-18-41-26/h4-5,8-17,26,30H,6-7,18-20H2,1-3H3,(H,32,40)/t26-,30-/m0/s1
• InChIKey: BJWUSPIVSWZVCD-YZNIXAGQSA-N
• XLogP: 3.77
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098491) is (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CC(=O)c1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccc(N(C)C)cc2)cc1.

What is the InChIKey of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is BJWUSPIVSWZVCD-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H34N6O4/c1-21(38)22-10-16-25(17-11-22)37(29(39)20-36-28-9-5-4-8-27(28)33-34-36)30(23-12-14-24(15-13-23)35(2)3)31(40)32-19-26-7-6-18-41-26/h4-5,8-17,26,30H,6-7,18-20H2,1-3H3,(H,32,40)/t26-,30-/m0/s1.

What are the key properties of (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 554.65 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).