(2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide

C28H32N6O4 — CID 25311283

About (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide

(2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide (PubChem CID 25311283) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
• PubChem CID: 25311283
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide
• SMILES: COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1
• InChI: InChI=1S/C28H32N6O4/c1-18-7-10-20(11-8-18)26-30-32-33(31-26)17-24(35)34(21-12-14-22(37-6)15-13-21)25(23-16-9-19(2)38-23)27(36)29-28(3,4)5/h7-16,25H,17H2,1-6H3,(H,29,36)/t25-/m0/s1
• InChIKey: GCAQYHGBURWPSG-VWLOTQADSA-N
• XLogP: 4.25
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide (CID 25311283) is (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide is COc1ccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)o2)cc1.

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

The InChIKey is GCAQYHGBURWPSG-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-18-7-10-20(11-8-18)26-30-32-33(31-26)17-24(35)34(21-12-14-22(37-6)15-13-21)25(23-16-9-19(2)38-23)27(36)29-28(3,4)5/h7-16,25H,17H2,1-6H3,(H,29,36)/t25-/m0/s1.

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

(2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(4-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(5-methylfuran-2-yl)acetamide is sourced from PubChem (CID 25311283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).