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

C31H33N5O5 — CID 98100630

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

(2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 98100630) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• PubChem CID: 98100630
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• SMILES: CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1)OCO2
• InChI: InChI=1S/C31H33N5O5/c1-19(2)13-14-32-31(39)30(22-11-9-20(3)10-12-22)36(26-16-28-27(40-18-41-28)15-23(26)21(4)37)29(38)17-35-25-8-6-5-7-24(25)33-34-35/h5-12,15-16,19,30H,13-14,17-18H2,1-4H3,(H,32,39)/t30-/m0/s1
• InChIKey: LBGJBHUNLLVDMK-PMERELPUSA-N
• XLogP: 4.61
• TPSA: 115.65 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	555.64
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The IUPAC name of (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 98100630) is (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is CC(=O)c1cc2c(cc1N(C(=O)Cn1nnc3ccccc31)[C@H](C(=O)NCCC(C)C)c1ccc(C)cc1)OCO2.

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

The InChIKey is LBGJBHUNLLVDMK-PMERELPUSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-19(2)13-14-32-31(39)30(22-11-9-20(3)10-12-22)36(26-16-28-27(40-18-41-28)15-23(26)21(4)37)29(38)17-35-25-8-6-5-7-24(25)33-34-35/h5-12,15-16,19,30H,13-14,17-18H2,1-4H3,(H,32,39)/t30-/m0/s1.

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

(2S)-2-[(6-acetyl-1,3-benzodioxol-5-yl)-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 555.64 g/mol, XLogP of 4.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 98100630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).