(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide

C30H34N6O3 — CID 25310374

About (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide

(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide (PubChem CID 25310374) has the molecular formula C30H34N6O3 and a molecular weight of 526.64 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide
• PubChem CID: 25310374
• Molecular Formula: C30H34N6O3
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.27
• IUPAC Name: (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide
• SMILES: COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)c1
• InChI: InChI=1S/C30H34N6O3/c1-20-10-14-22(15-11-20)27(29(38)31-30(3,4)5)36(24-8-7-9-25(18-24)39-6)26(37)19-35-33-28(32-34-35)23-16-12-21(2)13-17-23/h7-18,27H,19H2,1-6H3,(H,31,38)/t27-/m0/s1
• InChIKey: PJRCUPZPBJQTAB-MHZLTWQESA-N
• XLogP: 4.65
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide (CID 25310374) is (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide is COc1cccc(N(C(=O)Cn2nnc(-c3ccc(C)cc3)n2)[C@H](C(=O)NC(C)(C)C)c2ccc(C)cc2)c1.

What is the InChIKey of (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide?

The InChIKey is PJRCUPZPBJQTAB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H34N6O3/c1-20-10-14-22(15-11-20)27(29(38)31-30(3,4)5)36(24-8-7-9-25(18-24)39-6)26(37)19-35-33-28(32-34-35)23-16-12-21(2)13-17-23/h7-18,27H,19H2,1-6H3,(H,31,38)/t27-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide?

(2S)-N-tert-butyl-2-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide has a molecular weight of 526.64 g/mol, XLogP of 4.65, 8 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-(3-methoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 25310374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).