(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

C29H33N7O3 — CID 40586615

About (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide

(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (PubChem CID 40586615) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• PubChem CID: 40586615
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide
• SMILES: CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1
• InChI: InChI=1S/C29H33N7O3/c1-6-39-24-10-8-7-9-23(24)36(26(21-15-17-30-18-16-21)28(38)31-29(3,4)5)25(37)19-35-33-27(32-34-35)22-13-11-20(2)12-14-22/h7-18,26H,6,19H2,1-5H3,(H,31,38)/t26-/m0/s1
• InChIKey: JTCXXPFJNFFXDR-SANMLTNESA-N
• XLogP: 4.13
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide (CID 40586615) is (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(C)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccncc1.

What is the InChIKey of (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide?

The InChIKey is JTCXXPFJNFFXDR-SANMLTNESA-N. The full InChI is InChI=1S/C29H33N7O3/c1-6-39-24-10-8-7-9-23(24)36(26(21-15-17-30-18-16-21)28(38)31-29(3,4)5)25(37)19-35-33-27(32-34-35)22-13-11-20(2)12-14-22/h7-18,26H,6,19H2,1-5H3,(H,31,38)/t26-/m0/s1.

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

(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide has a molecular weight of 527.63 g/mol, XLogP of 4.13, 9 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-(2-ethoxy-N-[2-[5-(4-methylphenyl)tetrazol-2-yl]acetyl]anilino)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 40586615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).