(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

C27H28FN5O4 — CID 25313801

About (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (PubChem CID 25313801) has the molecular formula C27H28FN5O4 and a molecular weight of 505.55 g/mol. Its IUPAC name is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• PubChem CID: 25313801
• Molecular Formula: C27H28FN5O4
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.21
• IUPAC Name: (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
• SMILES: Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1
• InChI: InChI=1S/C27H28FN5O4/c1-18-8-13-24(37-18)26(27(35)29-15-21-5-4-14-36-21)32(16-19-9-11-20(28)12-10-19)25(34)17-33-23-7-3-2-6-22(23)30-31-33/h2-3,6-13,21,26H,4-5,14-17H2,1H3,(H,29,35)/t21-,26-/m1/s1
• InChIKey: RIDUNRUFGGXBDD-QFQXNSOFSA-N
• XLogP: 3.54
• TPSA: 102.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	3.54
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]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The IUPAC name of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide (CID 25313801) is (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide.

What is the SMILES notation for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The canonical SMILES for (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is Cc1ccc([C@H](C(=O)NC[C@H]2CCCO2)N(Cc2ccc(F)cc2)C(=O)Cn2nnc3ccccc32)o1.

What is the InChIKey of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

The InChIKey is RIDUNRUFGGXBDD-QFQXNSOFSA-N. The full InChI is InChI=1S/C27H28FN5O4/c1-18-8-13-24(37-18)26(27(35)29-15-21-5-4-14-36-21)32(16-19-9-11-20(28)12-10-19)25(34)17-33-23-7-3-2-6-22(23)30-31-33/h2-3,6-13,21,26H,4-5,14-17H2,1H3,(H,29,35)/t21-,26-/m1/s1.

What are the key properties of (2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide?

(2R)-2-[[2-(benzotriazol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide has a molecular weight of 505.55 g/mol, XLogP of 3.54, 9 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]-[(4-fluorophenyl)methyl]amino]-2-(5-methylfuran-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]acetamide is sourced from PubChem (CID 25313801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).