(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

C25H31FN6O3S — CID 40586539

About (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (PubChem CID 40586539) has the molecular formula C25H31FN6O3S and a molecular weight of 514.63 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• PubChem CID: 40586539
• Molecular Formula: C25H31FN6O3S
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.22
• IUPAC Name: (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide
• SMILES: CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H31FN6O3S/c1-17(2)11-12-27-25(34)23(21-6-4-14-36-21)31(15-20-5-3-13-35-20)22(33)16-32-29-24(28-30-32)18-7-9-19(26)10-8-18/h4,6-10,14,17,20,23H,3,5,11-13,15-16H2,1-2H3,(H,27,34)/t20-,23+/m0/s1
• InChIKey: JFFJIDQYWGMMTR-NZQKXSOJSA-N
• XLogP: 3.45
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide (CID 40586539) is (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide.

What is the SMILES notation for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The canonical SMILES for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is CC(C)CCNC(=O)[C@@H](c1cccs1)N(C[C@@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1.

What is the InChIKey of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

The InChIKey is JFFJIDQYWGMMTR-NZQKXSOJSA-N. The full InChI is InChI=1S/C25H31FN6O3S/c1-17(2)11-12-27-25(34)23(21-6-4-14-36-21)31(15-20-5-3-13-35-20)22(33)16-32-29-24(28-30-32)18-7-9-19(26)10-8-18/h4,6-10,14,17,20,23H,3,5,11-13,15-16H2,1-2H3,(H,27,34)/t20-,23+/m0/s1.

What are the key properties of (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide?

(2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide has a molecular weight of 514.63 g/mol, XLogP of 3.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-(3-methylbutyl)-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40586539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).