(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide

C29H35FN6O5 — CID 98088214

About (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide

(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 98088214) has the molecular formula C29H35FN6O5 and a molecular weight of 566.63 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 98088214
• Molecular Formula: C29H35FN6O5
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.27
• IUPAC Name: (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC
• InChI: InChI=1S/C29H35FN6O5/c1-39-24-14-11-20(16-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-8-5-15-41-23)27(19-9-12-21(30)13-10-19)29(38)31-22-6-3-4-7-22/h9-14,16,22-23,27H,3-8,15,17-18H2,1-2H3,(H,31,38)/t23-,27-/m0/s1
• InChIKey: YNOYEQUHMQSMMX-HOFKKMOUSA-N
• XLogP: 3.30
• TPSA: 120.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide (CID 98088214) is (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide is COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCC3)c3ccc(F)cc3)n2)cc1OC.

What is the InChIKey of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is YNOYEQUHMQSMMX-HOFKKMOUSA-N. The full InChI is InChI=1S/C29H35FN6O5/c1-39-24-14-11-20(16-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-8-5-15-41-23)27(19-9-12-21(30)13-10-19)29(38)31-22-6-3-4-7-22/h9-14,16,22-23,27H,3-8,15,17-18H2,1-2H3,(H,31,38)/t23-,27-/m0/s1.

What are the key properties of (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide?

(2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 566.63 g/mol, XLogP of 3.30, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclopentyl-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 98088214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).