(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide

C29H31FN6O3 — CID 40629405

About (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide

(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide (PubChem CID 40629405) has the molecular formula C29H31FN6O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
• PubChem CID: 40629405
• Molecular Formula: C29H31FN6O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.24
• IUPAC Name: (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide
• SMILES: CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccccc2)cc1
• InChI: InChI=1S/C29H31FN6O3/c1-5-39-24-17-13-20(14-18-24)26(28(38)31-29(2,3)4)36(23-9-7-6-8-10-23)25(37)19-35-33-27(32-34-35)21-11-15-22(30)16-12-21/h6-18,26H,5,19H2,1-4H3,(H,31,38)/t26-/m0/s1
• InChIKey: YVMCXGPUJRBJIK-SANMLTNESA-N
• XLogP: 4.57
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide (CID 40629405) is (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide is CCOc1ccc([C@@H](C(=O)NC(C)(C)C)N(C(=O)Cn2nnc(-c3ccc(F)cc3)n2)c2ccccc2)cc1.

What is the InChIKey of (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide?

The InChIKey is YVMCXGPUJRBJIK-SANMLTNESA-N. The full InChI is InChI=1S/C29H31FN6O3/c1-5-39-24-17-13-20(14-18-24)26(28(38)31-29(2,3)4)36(23-9-7-6-8-10-23)25(37)19-35-33-27(32-34-35)21-11-15-22(30)16-12-21/h6-18,26H,5,19H2,1-4H3,(H,31,38)/t26-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide?

(2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide has a molecular weight of 530.60 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(4-ethoxyphenyl)-2-(N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)acetamide is sourced from PubChem (CID 40629405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).