(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide

C26H30ClFN6O3 — CID 40580931

About (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide

(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 40580931) has the molecular formula C26H30ClFN6O3 and a molecular weight of 529.02 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 40580931
• Molecular Formula: C26H30ClFN6O3
• Molecular Weight: 529.02 g/mol
• Exact Mass: 528.21
• IUPAC Name: (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1
• InChI: InChI=1S/C26H30ClFN6O3/c1-26(2,3)29-25(36)23(17-8-12-20(28)13-9-17)33(15-21-5-4-14-37-21)22(35)16-34-31-24(30-32-34)18-6-10-19(27)11-7-18/h6-13,21,23H,4-5,14-16H2,1-3H3,(H,29,36)/t21-,23+/m0/s1
• InChIKey: SPNSNZBBMGLRTI-JTHBVZDNSA-N
• XLogP: 3.80
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.02
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide (CID 40580931) is (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide is CC(C)(C)NC(=O)[C@@H](c1ccc(F)cc1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(Cl)cc2)n1.

What is the InChIKey of (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is SPNSNZBBMGLRTI-JTHBVZDNSA-N. The full InChI is InChI=1S/C26H30ClFN6O3/c1-26(2,3)29-25(36)23(17-8-12-20(28)13-9-17)33(15-21-5-4-14-37-21)22(35)16-34-31-24(30-32-34)18-6-10-19(27)11-7-18/h6-13,21,23H,4-5,14-16H2,1-3H3,(H,29,36)/t21-,23+/m0/s1.

What are the key properties of (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

(2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 529.02 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-[[2-[5-(4-chlorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 40580931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).