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

C30H33N5O4 — CID 25455336

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (PubChem CID 25455336) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• PubChem CID: 25455336
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide
• SMILES: Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C30H33N5O4/c1-20(2)14-15-31-30(37)29(23-11-8-21(3)9-12-23)34(17-22-10-13-26-27(16-22)39-19-38-26)28(36)18-35-25-7-5-4-6-24(25)32-33-35/h4-13,16,20,29H,14-15,17-19H2,1-3H3,(H,31,37)/t29-/m1/s1
• InChIKey: SVQVDKFAKAGFHJ-GDLZYMKVSA-N
• XLogP: 4.40
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide?

The IUPAC name of (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide (CID 25455336) is (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is Cc1ccc([C@H](C(=O)NCCC(C)C)N(Cc2ccc3c(c2)OCO3)C(=O)Cn2nnc3ccccc32)cc1.

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

The InChIKey is SVQVDKFAKAGFHJ-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20(2)14-15-31-30(37)29(23-11-8-21(3)9-12-23)34(17-22-10-13-26-27(16-22)39-19-38-26)28(36)18-35-25-7-5-4-6-24(25)32-33-35/h4-13,16,20,29H,14-15,17-19H2,1-3H3,(H,31,37)/t29-/m1/s1.

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

(2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide has a molecular weight of 527.63 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1,3-benzodioxol-5-ylmethyl-[2-(benzotriazol-1-yl)acetyl]amino]-N-(3-methylbutyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 25455336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).