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

C24H29FN6O3S — CID 40581043

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

(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide (PubChem CID 40581043) has the molecular formula C24H29FN6O3S and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide.

Molecular Properties

• Compound Name: (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
• PubChem CID: 40581043
• Molecular Formula: C24H29FN6O3S
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.20
• IUPAC Name: (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide
• SMILES: CC(C)(C)NC(=O)[C@@H](c1cccs1)N(C[C@H]1CCCO1)C(=O)Cn1nnc(-c2ccc(F)cc2)n1
• InChI: InChI=1S/C24H29FN6O3S/c1-24(2,3)26-23(33)21(19-7-5-13-35-19)30(14-18-6-4-12-34-18)20(32)15-31-28-22(27-29-31)16-8-10-17(25)11-9-16/h5,7-11,13,18,21H,4,6,12,14-15H2,1-3H3,(H,26,33)/t18-,21-/m1/s1
• InChIKey: OMGIJHYVBFRMHB-WIYYLYMNSA-N
• XLogP: 3.20
• TPSA: 102.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	3.20
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-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide?

The IUPAC name of (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide (CID 40581043) is (2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide.

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

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

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

The InChIKey is OMGIJHYVBFRMHB-WIYYLYMNSA-N. The full InChI is InChI=1S/C24H29FN6O3S/c1-24(2,3)26-23(33)21(19-7-5-13-35-19)30(14-18-6-4-12-34-18)20(32)15-31-28-22(27-29-31)16-8-10-17(25)11-9-16/h5,7-11,13,18,21H,4,6,12,14-15H2,1-3H3,(H,26,33)/t18-,21-/m1/s1.

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

(2S)-N-tert-butyl-2-[[2-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide has a molecular weight of 500.60 g/mol, XLogP of 3.20, 8 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-[5-(4-fluorophenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-thiophen-2-ylacetamide is sourced from PubChem (CID 40581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).