(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

C28H35N5O5 — CID 25312242

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312242) has the molecular formula C28H35N5O5 and a molecular weight of 521.62 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312242
• Molecular Formula: C28H35N5O5
• Molecular Weight: 521.62 g/mol
• Exact Mass: 521.26
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1
• InChI: InChI=1S/C28H35N5O5/c1-2-36-21-13-11-20(12-14-21)27(28(35)29-17-22-7-5-15-37-22)32(18-23-8-6-16-38-23)26(34)19-33-25-10-4-3-9-24(25)30-31-33/h3-4,9-14,22-23,27H,2,5-8,15-19H2,1H3,(H,29,35)/t22-,23-,27+/m0/s1
• InChIKey: RGEUHPYCZFZXLD-VMODYCNZSA-N
• XLogP: 2.87
• TPSA: 107.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.62
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25312242) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C[C@@H]2CCCO2)C(=O)Cn2nnc3ccccc32)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

The InChIKey is RGEUHPYCZFZXLD-VMODYCNZSA-N. The full InChI is InChI=1S/C28H35N5O5/c1-2-36-21-13-11-20(12-14-21)27(28(35)29-17-22-7-5-15-37-22)32(18-23-8-6-16-38-23)26(34)19-33-25-10-4-3-9-24(25)30-31-33/h3-4,9-14,22-23,27H,2,5-8,15-19H2,1H3,(H,29,35)/t22-,23-,27+/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 521.62 g/mol, XLogP of 2.87, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).