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

C25H31ClN6O4 — CID 25310400

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

(2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (PubChem CID 25310400) has the molecular formula C25H31ClN6O4 and a molecular weight of 515.01 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• PubChem CID: 25310400
• Molecular Formula: C25H31ClN6O4
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.21
• IUPAC Name: (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• SMILES: Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1
• InChI: InChI=1S/C25H31ClN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34)/t19-,22+/m0/s1
• InChIKey: BEXNNQWATQTFKJ-SIKLNZKXSA-N
• XLogP: 3.56
• TPSA: 115.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (CID 25310400) is (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

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

The canonical SMILES for (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is Cc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@@H](C(=O)NC(C)(C)C)c3ccc(Cl)cc3)n2)o1.

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

The InChIKey is BEXNNQWATQTFKJ-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H31ClN6O4/c1-16-7-12-20(36-16)23-28-30-32(29-23)15-21(33)31(14-19-6-5-13-35-19)22(24(34)27-25(2,3)4)17-8-10-18(26)11-9-17/h7-12,19,22H,5-6,13-15H2,1-4H3,(H,27,34)/t19-,22+/m0/s1.

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

(2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide has a molecular weight of 515.01 g/mol, XLogP of 3.56, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-tert-butyl-2-(4-chlorophenyl)-2-[[2-[5-(5-methylfuran-2-yl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 25310400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).