(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C31H33N5O6 — CID 93473492

About (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 93473492) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 93473492
• Molecular Formula: C31H33N5O6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O
• InChI: InChI=1S/C31H33N5O6/c1-3-41-28-17-21(14-15-27(28)38)30(31(40)32-18-22-9-8-16-42-22)36(25-12-6-4-10-23(25)20(2)37)29(39)19-35-26-13-7-5-11-24(26)33-34-35/h4-7,10-15,17,22,30,38H,3,8-9,16,18-19H2,1-2H3,(H,32,40)/t22-,30+/m0/s1
• InChIKey: ICKQCMUYBHTDJS-SMSORMJASA-N
• XLogP: 3.81
• TPSA: 135.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 93473492) is (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1cc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)c2ccccc2C(C)=O)ccc1O.

What is the InChIKey of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is ICKQCMUYBHTDJS-SMSORMJASA-N. The full InChI is InChI=1S/C31H33N5O6/c1-3-41-28-17-21(14-15-27(28)38)30(31(40)32-18-22-9-8-16-42-22)36(25-12-6-4-10-23(25)20(2)37)29(39)19-35-26-13-7-5-11-24(26)33-34-35/h4-7,10-15,17,22,30,38H,3,8-9,16,18-19H2,1-2H3,(H,32,40)/t22-,30+/m0/s1.

What are the key properties of (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 571.63 g/mol, XLogP of 3.81, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-acetyl-N-[2-(benzotriazol-1-yl)acetyl]anilino)-2-(3-ethoxy-4-hydroxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 93473492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).