(2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide

C28H32N6O4 — CID 25310649

About (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide

(2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide (PubChem CID 25310649) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide
• PubChem CID: 25310649
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide
• SMILES: Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1
• InChI: InChI=1S/C28H32N6O4/c1-17-7-8-18(2)22(15-17)34(24(36)16-33-31-26(30-32-33)23-14-9-19(3)38-23)25(27(37)29-28(4,5)6)20-10-12-21(35)13-11-20/h7-15,25,35H,16H2,1-6H3,(H,29,37)/t25-/m0/s1
• InChIKey: VHYGADSOINHMLW-VWLOTQADSA-N
• XLogP: 4.25
• TPSA: 126.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide (CID 25310649) is (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide is Cc1ccc(C)c(N(C(=O)Cn2nnc(-c3ccc(C)o3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(O)cc2)c1.

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

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

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

(2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-tert-butyl-2-(2,5-dimethyl-N-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]anilino)-2-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 25310649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).