(2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

C26H36FN7O3 — CID 40621049

About (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide

(2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 40621049) has the molecular formula C26H36FN7O3 and a molecular weight of 513.62 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 40621049
• Molecular Formula: C26H36FN7O3
• Molecular Weight: 513.62 g/mol
• Exact Mass: 513.29
• IUPAC Name: (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1
• InChI: InChI=1S/C26H36FN7O3/c1-7-32(8-2)15-16-33(22(35)17-34-30-24(29-31-34)21-14-9-18(3)37-21)23(25(36)28-26(4,5)6)19-10-12-20(27)13-11-19/h9-14,23H,7-8,15-17H2,1-6H3,(H,28,36)/t23-/m0/s1
• InChIKey: MKUXQVFUCPVURF-QHCPKHFHSA-N
• XLogP: 3.21
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.62
LogP ≤ 5	3.21
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-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide (CID 40621049) is (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is CCN(CC)CCN(C(=O)Cn1nnc(-c2ccc(C)o2)n1)[C@H](C(=O)NC(C)(C)C)c1ccc(F)cc1.

What is the InChIKey of (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is MKUXQVFUCPVURF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36FN7O3/c1-7-32(8-2)15-16-33(22(35)17-34-30-24(29-31-34)21-14-9-18(3)37-21)23(25(36)28-26(4,5)6)19-10-12-20(27)13-11-19/h9-14,23H,7-8,15-17H2,1-6H3,(H,28,36)/t23-/m0/s1.

What are the key properties of (2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide?

(2S)-N-tert-butyl-2-[2-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 513.62 g/mol, XLogP of 3.21, 11 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-(diethylamino)ethyl-[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40621049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).