(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

C28H34N6O3 — CID 40784911

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (PubChem CID 40784911) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• PubChem CID: 40784911
• Molecular Formula: C28H34N6O3
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.27
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide
• SMILES: CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)CC)c2cccn2C)cc1
• InChI: InChI=1S/C28H34N6O3/c1-6-28(3,4)29-27(36)26(24-13-10-18-32(24)5)34(20-14-16-21(17-15-20)37-7-2)25(35)19-33-23-12-9-8-11-22(23)30-31-33/h8-18,26H,6-7,19H2,1-5H3,(H,29,36)/t26-/m0/s1
• InChIKey: LGYUQKNVGHCRDU-SANMLTNESA-N
• XLogP: 4.25
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide (CID 40784911) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is CCOc1ccc(N(C(=O)Cn2nnc3ccccc32)[C@H](C(=O)NC(C)(C)CC)c2cccn2C)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

The InChIKey is LGYUQKNVGHCRDU-SANMLTNESA-N. The full InChI is InChI=1S/C28H34N6O3/c1-6-28(3,4)29-27(36)26(24-13-10-18-32(24)5)34(20-14-16-21(17-15-20)37-7-2)25(35)19-33-23-12-9-8-11-22(23)30-31-33/h8-18,26H,6-7,19H2,1-5H3,(H,29,36)/t26-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide has a molecular weight of 502.62 g/mol, XLogP of 4.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-4-ethoxyanilino)-N-(2-methylbutan-2-yl)-2-(1-methylpyrrol-2-yl)acetamide is sourced from PubChem (CID 40784911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).