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

C29H35FN6O6 — CID 98088665

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

(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 98088665) has the molecular formula C29H35FN6O6 and a molecular weight of 582.63 g/mol. Its IUPAC name is (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 98088665
• Molecular Formula: C29H35FN6O6
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.26
• IUPAC Name: (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(C[C@H]3CCCO3)[C@H](C(=O)NC[C@@H]3CCCO3)c3ccc(F)cc3)n2)cc1OC
• InChI: InChI=1S/C29H35FN6O6/c1-39-24-12-9-20(15-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-6-4-14-42-23)27(19-7-10-21(30)11-8-19)29(38)31-16-22-5-3-13-41-22/h7-12,15,22-23,27H,3-6,13-14,16-18H2,1-2H3,(H,31,38)/t22-,23+,27-/m0/s1
• InChIKey: HBHXJMCWVQQFKN-OBTVHEKISA-N
• XLogP: 2.54
• TPSA: 129.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 98088665) is (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

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

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

The InChIKey is HBHXJMCWVQQFKN-OBTVHEKISA-N. The full InChI is InChI=1S/C29H35FN6O6/c1-39-24-12-9-20(15-25(24)40-2)28-32-34-36(33-28)18-26(37)35(17-23-6-4-14-42-23)27(19-7-10-21(30)11-8-19)29(38)31-16-22-5-3-13-41-22/h7-12,15,22-23,27H,3-6,13-14,16-18H2,1-2H3,(H,31,38)/t22-,23+,27-/m0/s1.

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

(2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 582.63 g/mol, XLogP of 2.54, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[5-(3,4-dimethoxyphenyl)tetrazol-2-yl]acetyl]-[[(2R)-oxolan-2-yl]methyl]amino]-2-(4-fluorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 98088665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).