(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

C29H32FN5O2 — CID 25455728

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (PubChem CID 25455728) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• PubChem CID: 25455728
• Molecular Formula: C29H32FN5O2
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.25
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide
• SMILES: CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21
• InChI: InChI=1S/C29H32FN5O2/c1-21(2)16-18-31-29(37)28(23-12-14-24(30)15-13-23)34(19-17-22-8-4-3-5-9-22)27(36)20-35-26-11-7-6-10-25(26)32-33-35/h3-15,21,28H,16-20H2,1-2H3,(H,31,37)/t28-/m1/s1
• InChIKey: NTZHCJYJFIUIRM-MUUNZHRXSA-N
• XLogP: 4.55
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide (CID 25455728) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is CC(C)CCNC(=O)[C@@H](c1ccc(F)cc1)N(CCc1ccccc1)C(=O)Cn1nnc2ccccc21.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

The InChIKey is NTZHCJYJFIUIRM-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H32FN5O2/c1-21(2)16-18-31-29(37)28(23-12-14-24(30)15-13-23)34(19-17-22-8-4-3-5-9-22)27(36)20-35-26-11-7-6-10-25(26)32-33-35/h3-15,21,28H,16-20H2,1-2H3,(H,31,37)/t28-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide has a molecular weight of 501.61 g/mol, XLogP of 4.55, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-(2-phenylethyl)amino]-2-(4-fluorophenyl)-N-(3-methylbutyl)acetamide is sourced from PubChem (CID 25455728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).