(2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide

C28H31FN6O3 — CID 25306355

About (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide

(2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide (PubChem CID 25306355) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 25306355
• Molecular Formula: C28H31FN6O3
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.24
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide
• SMILES: Cc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc(-c3ccccc3F)n2)o1
• InChI: InChI=1S/C28H31FN6O3/c1-19-14-15-23(38-19)25(27(37)30-28(2,3)4)34(17-16-20-10-6-5-7-11-20)24(36)18-35-32-26(31-33-35)21-12-8-9-13-22(21)29/h5-15,25H,16-18H2,1-4H3,(H,30,37)/t25-/m1/s1
• InChIKey: AVCLCKASFAOJDY-RUZDIDTESA-N
• XLogP: 4.11
• TPSA: 106.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide (CID 25306355) is (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide is Cc1ccc([C@H](C(=O)NC(C)(C)C)N(CCc2ccccc2)C(=O)Cn2nnc(-c3ccccc3F)n2)o1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

The InChIKey is AVCLCKASFAOJDY-RUZDIDTESA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-19-14-15-23(38-19)25(27(37)30-28(2,3)4)34(17-16-20-10-6-5-7-11-20)24(36)18-35-32-26(31-33-35)21-12-8-9-13-22(21)29/h5-15,25H,16-18H2,1-4H3,(H,30,37)/t25-/m1/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide?

(2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 518.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-[5-(2-fluorophenyl)tetrazol-2-yl]acetyl]-(2-phenylethyl)amino]-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 25306355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).