(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide

C29H35FN6O4 — CID 1142906

About (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (PubChem CID 1142906) has the molecular formula C29H35FN6O4 and a molecular weight of 550.64 g/mol. Its IUPAC name is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

Molecular Properties

• Compound Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• PubChem CID: 1142906
• Molecular Formula: C29H35FN6O4
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.27
• IUPAC Name: (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide
• SMILES: COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C29H35FN6O4/c1-39-24-15-11-21(12-16-24)28-32-34-36(33-28)19-26(37)35(18-25-8-5-17-40-25)27(20-9-13-22(30)14-10-20)29(38)31-23-6-3-2-4-7-23/h9-16,23,25,27H,2-8,17-19H2,1H3,(H,31,38)/t25-,27-/m0/s1
• InChIKey: JBSBSNTYXJXPMA-BDYUSTAISA-N
• XLogP: 3.69
• TPSA: 111.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide (CID 1142906) is (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide.

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

The canonical SMILES for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is COc1ccc(-c2nnn(CC(=O)N(C[C@@H]3CCCO3)[C@H](C(=O)NC3CCCCC3)c3ccc(F)cc3)n2)cc1.

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

The InChIKey is JBSBSNTYXJXPMA-BDYUSTAISA-N. The full InChI is InChI=1S/C29H35FN6O4/c1-39-24-15-11-21(12-16-24)28-32-34-36(33-28)19-26(37)35(18-25-8-5-17-40-25)27(20-9-13-22(30)14-10-20)29(38)31-23-6-3-2-4-7-23/h9-16,23,25,27H,2-8,17-19H2,1H3,(H,31,38)/t25-,27-/m0/s1.

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

(2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide has a molecular weight of 550.64 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-cyclohexyl-2-(4-fluorophenyl)-2-[[2-[5-(4-methoxyphenyl)tetrazol-2-yl]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]acetamide is sourced from PubChem (CID 1142906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).