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

C29H30FN5O3 — CID 25314676

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (PubChem CID 25314676) has the molecular formula C29H30FN5O3 and a molecular weight of 515.59 g/mol. Its IUPAC name is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25314676
• Molecular Formula: C29H30FN5O3
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.23
• IUPAC Name: (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C29H30FN5O3/c1-20-7-2-3-9-24(20)28(29(37)31-17-23-8-6-16-38-23)34(18-21-12-14-22(30)15-13-21)27(36)19-35-26-11-5-4-10-25(26)32-33-35/h2-5,7,9-15,23,28H,6,8,16-19H2,1H3,(H,31,37)/t23-,28-/m0/s1
• InChIKey: ZWDPVPMBJPOTDR-FIPFOOKPSA-N
• XLogP: 3.94
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide (CID 25314676) is (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide.

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

The canonical SMILES for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is Cc1ccccc1[C@@H](C(=O)NC[C@@H]1CCCO1)N(Cc1ccc(F)cc1)C(=O)Cn1nnc2ccccc21.

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

The InChIKey is ZWDPVPMBJPOTDR-FIPFOOKPSA-N. The full InChI is InChI=1S/C29H30FN5O3/c1-20-7-2-3-9-24(20)28(29(37)31-17-23-8-6-16-38-23)34(18-21-12-14-22(30)15-13-21)27(36)19-35-26-11-5-4-10-25(26)32-33-35/h2-5,7,9-15,23,28H,6,8,16-19H2,1H3,(H,31,37)/t23-,28-/m0/s1.

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

(2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide has a molecular weight of 515.59 g/mol, XLogP of 3.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(2-methylphenyl)-N-[[(2S)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25314676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).