2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide

C27H33BrN2O2 — CID 93117345

About 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide

2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (PubChem CID 93117345) has the molecular formula C27H33BrN2O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
• PubChem CID: 93117345
• Molecular Formula: C27H33BrN2O2
• Molecular Weight: 497.48 g/mol
• Exact Mass: 496.17
• IUPAC Name: 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
• SMILES: CC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Br)cc1
• InChI: InChI=1S/C27H33BrN2O2/c1-4-21(2)30(18-24-11-13-25(28)14-12-24)20-27(31)29(19-26-15-10-22(3)32-26)17-16-23-8-6-5-7-9-23/h5-15,21H,4,16-20H2,1-3H3/t21-/m0/s1
• InChIKey: ITUHGPNZKMGMCG-NRFANRHFSA-N
• XLogP: 6.22
• TPSA: 36.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.48
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (CID 93117345) is 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide is CC[C@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Br)cc1.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?

The InChIKey is ITUHGPNZKMGMCG-NRFANRHFSA-N. The full InChI is InChI=1S/C27H33BrN2O2/c1-4-21(2)30(18-24-11-13-25(28)14-12-24)20-27(31)29(19-26-15-10-22(3)32-26)17-16-23-8-6-5-7-9-23/h5-15,21H,4,16-20H2,1-3H3/t21-/m0/s1.

What are the key properties of 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?

2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide has a molecular weight of 497.48 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[(2S)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 93117345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).