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

C27H33BrN2O2 — CID 93117344

IUPAC2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
SMILESCC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Br)cc1
InChIInChI=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-/m1/s1
InChIKeyITUHGPNZKMGMCG-OAQYLSRUSA-N
MW497.48 g/mol
LogP6.22
Rot. Bonds11

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

2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (PubChem CID 93117344) has the molecular formula C27H33BrN2O2 and a molecular weight of 497.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
PubChem CID93117344
Molecular FormulaC27H33BrN2O2
Molecular Weight497.48 g/mol
Exact Mass496.17
IUPAC Name2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide
SMILESCC[C@@H](C)N(CC(=O)N(CCc1ccccc1)Cc1ccc(C)o1)Cc1ccc(Br)cc1
InChIInChI=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-/m1/s1
InChIKeyITUHGPNZKMGMCG-OAQYLSRUSA-N
XLogP6.22
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.48
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide (CID 93117344) is 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methyl-[(2R)-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-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
The InChIKey is ITUHGPNZKMGMCG-OAQYLSRUSA-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-/m1/s1.
What are the key properties of 2-[(4-bromophenyl)methyl-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide?
2-[(4-bromophenyl)methyl-[(2R)-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-[(2R)-butan-2-yl]amino]-N-[(5-methylfuran-2-yl)methyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 93117344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).