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

C29H37N5O4 — CID 25312270

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25312270) has the molecular formula C29H37N5O4 and a molecular weight of 519.65 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25312270
• Molecular Formula: C29H37N5O4
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.28
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1
• InChI: InChI=1S/C29H37N5O4/c1-2-37-23-16-14-21(15-17-23)28(29(36)30-19-24-11-8-18-38-24)34(22-9-4-3-5-10-22)27(35)20-33-26-13-7-6-12-25(26)31-32-33/h6-7,12-17,22,24,28H,2-5,8-11,18-20H2,1H3,(H,30,36)/t24-,28+/m0/s1
• InChIKey: MNWAYKNUJRGLIE-RBJSKKJNSA-N
• XLogP: 4.03
• TPSA: 98.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25312270) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is CCOc1ccc([C@H](C(=O)NC[C@@H]2CCCO2)N(C(=O)Cn2nnc3ccccc32)C2CCCCC2)cc1.

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

The InChIKey is MNWAYKNUJRGLIE-RBJSKKJNSA-N. The full InChI is InChI=1S/C29H37N5O4/c1-2-37-23-16-14-21(15-17-23)28(29(36)30-19-24-11-8-18-38-24)34(22-9-4-3-5-10-22)27(35)20-33-26-13-7-6-12-25(26)31-32-33/h6-7,12-17,22,24,28H,2-5,8-11,18-20H2,1H3,(H,30,36)/t24-,28+/m0/s1.

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

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 4.03, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-cyclohexylamino]-2-(4-ethoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25312270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).