2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide

C24H29BrN2O2S — CID 40854688

About 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide

2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide (PubChem CID 40854688) has the molecular formula C24H29BrN2O2S and a molecular weight of 489.48 g/mol. Its IUPAC name is 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide
• PubChem CID: 40854688
• Molecular Formula: C24H29BrN2O2S
• Molecular Weight: 489.48 g/mol
• Exact Mass: 488.11
• IUPAC Name: 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide
• SMILES: CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C24H29BrN2O2S/c1-16(18-12-11-17-7-3-4-8-19(17)15-18)26-24(29)22(13-14-30-2)27-23(28)20-9-5-6-10-21(20)25/h5-6,9-12,15-16,22H,3-4,7-8,13-14H2,1-2H3,(H,26,29)(H,27,28)/t16-,22-/m1/s1
• InChIKey: DCEKDOLGCWKNIB-OPAMFIHVSA-N
• XLogP: 5.06
• TPSA: 58.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.48
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide?

The IUPAC name of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide (CID 40854688) is 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide.

What is the SMILES notation for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide?

The canonical SMILES for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide is CSCC[C@@H](NC(=O)c1ccccc1Br)C(=O)N[C@H](C)c1ccc2c(c1)CCCC2.

What is the InChIKey of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide?

The InChIKey is DCEKDOLGCWKNIB-OPAMFIHVSA-N. The full InChI is InChI=1S/C24H29BrN2O2S/c1-16(18-12-11-17-7-3-4-8-19(17)15-18)26-24(29)22(13-14-30-2)27-23(28)20-9-5-6-10-21(20)25/h5-6,9-12,15-16,22H,3-4,7-8,13-14H2,1-2H3,(H,26,29)(H,27,28)/t16-,22-/m1/s1.

What are the key properties of 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide?

2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide has a molecular weight of 489.48 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[(2R)-4-methylsulfanyl-1-oxo-1-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]butan-2-yl]benzamide is sourced from PubChem (CID 40854688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).