(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

C28H30FN5O3 — CID 25456942

About (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (PubChem CID 25456942) has the molecular formula C28H30FN5O3 and a molecular weight of 503.58 g/mol. Its IUPAC name is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• PubChem CID: 25456942
• Molecular Formula: C28H30FN5O3
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.23
• IUPAC Name: (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1
• InChI: InChI=1S/C28H30FN5O3/c1-5-37-20-16-14-19(15-17-20)26(27(36)30-28(2,3)4)34(23-12-8-6-10-21(23)29)25(35)18-33-24-13-9-7-11-22(24)31-32-33/h6-17,26H,5,18H2,1-4H3,(H,30,36)/t26-/m0/s1
• InChIKey: MPTRVOOXNLUBAU-SANMLTNESA-N
• XLogP: 4.66
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The IUPAC name of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide (CID 25456942) is (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide.

What is the SMILES notation for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The canonical SMILES for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc3ccccc32)c2ccccc2F)cc1.

What is the InChIKey of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

The InChIKey is MPTRVOOXNLUBAU-SANMLTNESA-N. The full InChI is InChI=1S/C28H30FN5O3/c1-5-37-20-16-14-19(15-17-20)26(27(36)30-28(2,3)4)34(23-12-8-6-10-21(23)29)25(35)18-33-24-13-9-7-11-22(24)31-32-33/h6-17,26H,5,18H2,1-4H3,(H,30,36)/t26-/m0/s1.

What are the key properties of (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide?

(2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide has a molecular weight of 503.58 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(N-[2-(benzotriazol-1-yl)acetyl]-2-fluoroanilino)-N-tert-butyl-2-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 25456942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).