(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide

C27H28FN5O3 — CID 1435847

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide (PubChem CID 1435847) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
• PubChem CID: 1435847
• Molecular Formula: C27H28FN5O3
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.22
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide
• SMILES: CC[C@H](C)N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1
• InChI: InChI=1S/C27H28FN5O3/c1-4-18(2)33(25(34)17-32-24-8-6-5-7-23(24)30-31-32)26(19-9-15-22(36-3)16-10-19)27(35)29-21-13-11-20(28)12-14-21/h5-16,18,26H,4,17H2,1-3H3,(H,29,35)/t18-,26+/m0/s1
• InChIKey: ORVIMNFMVCVLRG-HFJWLAOPSA-N
• XLogP: 4.59
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide (CID 1435847) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide is CC[C@H](C)N(C(=O)Cn1nnc2ccccc21)[C@@H](C(=O)Nc1ccc(F)cc1)c1ccc(OC)cc1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?

The InChIKey is ORVIMNFMVCVLRG-HFJWLAOPSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-4-18(2)33(25(34)17-32-24-8-6-5-7-23(24)30-31-32)26(19-9-15-22(36-3)16-10-19)27(35)29-21-13-11-20(28)12-14-21/h5-16,18,26H,4,17H2,1-3H3,(H,29,35)/t18-,26+/m0/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(2S)-butan-2-yl]amino]-N-(4-fluorophenyl)-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 1435847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).