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

C31H34N6O5 — CID 98098169

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

(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98098169) has the molecular formula C31H34N6O5 and a molecular weight of 570.65 g/mol. Its IUPAC name is (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98098169
• Molecular Formula: C31H34N6O5
• Molecular Weight: 570.65 g/mol
• Exact Mass: 570.26
• IUPAC Name: (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1
• InChI: InChI=1S/C31H34N6O5/c1-3-41-25-16-10-22(11-17-25)30(31(40)32-19-26-7-6-18-42-26)37(24-14-12-23(13-15-24)33-21(2)38)29(39)20-36-28-9-5-4-8-27(28)34-35-36/h4-5,8-17,26,30H,3,6-7,18-20H2,1-2H3,(H,32,40)(H,33,38)/t26-,30-/m0/s1
• InChIKey: JYFSQAHEXDLMEN-YZNIXAGQSA-N
• XLogP: 3.86
• TPSA: 127.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.65
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98098169) is (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc([C@@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccc(NC(C)=O)cc2)cc1.

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

The InChIKey is JYFSQAHEXDLMEN-YZNIXAGQSA-N. The full InChI is InChI=1S/C31H34N6O5/c1-3-41-25-16-10-22(11-17-25)30(31(40)32-19-26-7-6-18-42-26)37(24-14-12-23(13-15-24)33-21(2)38)29(39)20-36-28-9-5-4-8-27(28)34-35-36/h4-5,8-17,26,30H,3,6-7,18-20H2,1-2H3,(H,32,40)(H,33,38)/t26-,30-/m0/s1.

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

(2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 570.65 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-acetamido-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98098169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).