(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

C27H29FN6O4 — CID 40631698

About (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide

(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (PubChem CID 40631698) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• PubChem CID: 40631698
• Molecular Formula: C27H29FN6O4
• Molecular Weight: 520.57 g/mol
• Exact Mass: 520.22
• IUPAC Name: (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide
• SMILES: CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccco1
• InChI: InChI=1S/C27H29FN6O4/c1-5-37-21-10-7-6-9-20(21)34(24(22-11-8-16-38-22)26(36)29-27(2,3)4)23(35)17-33-31-25(30-32-33)18-12-14-19(28)15-13-18/h6-16,24H,5,17H2,1-4H3,(H,29,36)/t24-/m0/s1
• InChIKey: QDRZUIBNEBFGJD-DEOSSOPVSA-N
• XLogP: 4.16
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.57
LogP ≤ 5	4.16
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-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide (CID 40631698) is (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide.

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

The canonical SMILES for (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is CCOc1ccccc1N(C(=O)Cn1nnc(-c2ccc(F)cc2)n1)[C@H](C(=O)NC(C)(C)C)c1ccco1.

What is the InChIKey of (2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide?

The InChIKey is QDRZUIBNEBFGJD-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-5-37-21-10-7-6-9-20(21)34(24(22-11-8-16-38-22)26(36)29-27(2,3)4)23(35)17-33-31-25(30-32-33)18-12-14-19(28)15-13-18/h6-16,24H,5,17H2,1-4H3,(H,29,36)/t24-/m0/s1.

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

(2S)-N-tert-butyl-2-(2-ethoxy-N-[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide has a molecular weight of 520.57 g/mol, XLogP of 4.16, 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-fluorophenyl)tetrazol-2-yl]acetyl]anilino)-2-(furan-2-yl)acetamide is sourced from PubChem (CID 40631698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).