N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide

C27H31BrN2O2S — CID 92948401

About N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide (PubChem CID 92948401) has the molecular formula C27H31BrN2O2S and a molecular weight of 527.53 g/mol. Its IUPAC name is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
• PubChem CID: 92948401
• Molecular Formula: C27H31BrN2O2S
• Molecular Weight: 527.53 g/mol
• Exact Mass: 526.13
• IUPAC Name: N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide
• SMILES: CC[C@@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C27H31BrN2O2S/c1-4-20(2)16-30(27(32)23-11-13-24(28)14-12-23)19-26(31)29(17-22-8-6-5-7-9-22)18-25-15-10-21(3)33-25/h5-15,20H,4,16-19H2,1-3H3/t20-/m1/s1
• InChIKey: XDYWIQWUZCGPTA-HXUWFJFHSA-N
• XLogP: 6.54
• TPSA: 40.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide?

The IUPAC name of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide (CID 92948401) is N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide.

What is the SMILES notation for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide?

The canonical SMILES for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide is CC[C@@H](C)CN(CC(=O)N(Cc1ccccc1)Cc1ccc(C)s1)C(=O)c1ccc(Br)cc1.

What is the InChIKey of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide?

The InChIKey is XDYWIQWUZCGPTA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H31BrN2O2S/c1-4-20(2)16-30(27(32)23-11-13-24(28)14-12-23)19-26(31)29(17-22-8-6-5-7-9-22)18-25-15-10-21(3)33-25/h5-15,20H,4,16-19H2,1-3H3/t20-/m1/s1.

What are the key properties of N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide?

N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide has a molecular weight of 527.53 g/mol, XLogP of 6.54, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-bromo-N-[(2R)-2-methylbutyl]benzamide is sourced from PubChem (CID 92948401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).