(2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide

C33H37N5O5 — CID 98101040

About (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide

(2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide (PubChem CID 98101040) has the molecular formula C33H37N5O5 and a molecular weight of 583.69 g/mol. Its IUPAC name is (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 98101040
• Molecular Formula: C33H37N5O5
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.28
• IUPAC Name: (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide
• SMILES: CCC(C)(C)NC(=O)[C@@H](c1ccc(C(C)C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2
• InChI: InChI=1S/C33H37N5O5/c1-7-33(5,6)34-32(41)31(23-14-12-22(13-15-23)20(2)3)38(27-17-29-28(42-19-43-29)16-24(27)21(4)39)30(40)18-37-26-11-9-8-10-25(26)35-36-37/h8-17,20,31H,7,18-19H2,1-6H3,(H,34,41)/t31-/m1/s1
• InChIKey: HVKVKWFYRNTVEE-WJOKGBTCSA-N
• XLogP: 5.57
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide (CID 98101040) is (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide is CCC(C)(C)NC(=O)[C@@H](c1ccc(C(C)C)cc1)N(C(=O)Cn1nnc2ccccc21)c1cc2c(cc1C(C)=O)OCO2.

What is the InChIKey of (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

The InChIKey is HVKVKWFYRNTVEE-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H37N5O5/c1-7-33(5,6)34-32(41)31(23-14-12-22(13-15-23)20(2)3)38(27-17-29-28(42-19-43-29)16-24(27)21(4)39)30(40)18-37-26-11-9-8-10-25(26)35-36-37/h8-17,20,31H,7,18-19H2,1-6H3,(H,34,41)/t31-/m1/s1.

What are the key properties of (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide?

(2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide has a molecular weight of 583.69 g/mol, XLogP of 5.57, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(2-methylbutan-2-yl)-2-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 98101040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).