(2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

C31H33N5O6 — CID 98100703

About (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

(2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 98100703) has the molecular formula C31H33N5O6 and a molecular weight of 571.63 g/mol. Its IUPAC name is (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 98100703
• Molecular Formula: C31H33N5O6
• Molecular Weight: 571.63 g/mol
• Exact Mass: 571.24
• IUPAC Name: (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1
• InChI: InChI=1S/C31H33N5O6/c1-6-40-21-13-11-20(12-14-21)29(30(39)32-31(3,4)5)36(25-16-27-26(41-18-42-27)15-22(25)19(2)37)28(38)17-35-24-10-8-7-9-23(24)33-34-35/h7-16,29H,6,17-18H2,1-5H3,(H,32,39)/t29-/m0/s1
• InChIKey: XNEMYZWAAFDTJA-LJAQVGFWSA-N
• XLogP: 4.45
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.63
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 98100703) is (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2cc3c(cc2C(C)=O)OCO3)cc1.

What is the InChIKey of (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is XNEMYZWAAFDTJA-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H33N5O6/c1-6-40-21-13-11-20(12-14-21)29(30(39)32-31(3,4)5)36(25-16-27-26(41-18-42-27)15-22(25)19(2)37)28(38)17-35-24-10-8-7-9-23(24)33-34-35/h7-16,29H,6,17-18H2,1-5H3,(H,32,39)/t29-/m0/s1.

What are the key properties of (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

(2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 571.63 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 98100703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).