(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

C26H27FN6O2S — CID 40581267

About (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide

(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (PubChem CID 40581267) has the molecular formula C26H27FN6O2S and a molecular weight of 506.61 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• PubChem CID: 40581267
• Molecular Formula: C26H27FN6O2S
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.19
• IUPAC Name: (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide
• SMILES: CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C26H27FN6O2S/c1-26(2,3)28-25(35)23(21-10-7-15-36-21)32(16-18-8-5-4-6-9-18)22(34)17-33-30-24(29-31-33)19-11-13-20(27)14-12-19/h4-15,23H,16-17H2,1-3H3,(H,28,35)/t23-/m0/s1
• InChIKey: OSWZYGXOCUUNSO-QHCPKHFHSA-N
• XLogP: 4.23
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The IUPAC name of (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide (CID 40581267) is (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The canonical SMILES for (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is CC(C)(C)NC(=O)[C@H](c1cccs1)N(Cc1ccccc1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.

What is the InChIKey of (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

The InChIKey is OSWZYGXOCUUNSO-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27FN6O2S/c1-26(2,3)28-25(35)23(21-10-7-15-36-21)32(16-18-8-5-4-6-9-18)22(34)17-33-30-24(29-31-33)19-11-13-20(27)14-12-19/h4-15,23H,16-17H2,1-3H3,(H,28,35)/t23-/m0/s1.

What are the key properties of (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide?

(2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide has a molecular weight of 506.61 g/mol, XLogP of 4.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]amino]-N-tert-butyl-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40581267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).