(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

C27H34BrN3O5S — CID 125083017

About (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (PubChem CID 125083017) has the molecular formula C27H34BrN3O5S and a molecular weight of 592.56 g/mol. Its IUPAC name is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• PubChem CID: 125083017
• Molecular Formula: C27H34BrN3O5S
• Molecular Weight: 592.56 g/mol
• Exact Mass: 591.14
• IUPAC Name: (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
• SMILES: CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
• InChI: InChI=1S/C27H34BrN3O5S/c1-19(27(34)29-24-9-5-4-6-10-24)30(17-21-12-14-23(28)15-13-21)26(33)18-31(37(3,35)36)25-11-7-8-22(16-25)20(2)32/h7-8,11-16,19,24H,4-6,9-10,17-18H2,1-3H3,(H,29,34)/t19-/m1/s1
• InChIKey: PKFCBQVQUUESIN-LJQANCHMSA-N
• XLogP: 4.28
• TPSA: 103.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The IUPAC name of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide (CID 125083017) is (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide.

What is the SMILES notation for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The canonical SMILES for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is CC(=O)c1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.

What is the InChIKey of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

The InChIKey is PKFCBQVQUUESIN-LJQANCHMSA-N. The full InChI is InChI=1S/C27H34BrN3O5S/c1-19(27(34)29-24-9-5-4-6-10-24)30(17-21-12-14-23(28)15-13-21)26(33)18-31(37(3,35)36)25-11-7-8-22(16-25)20(2)32/h7-8,11-16,19,24H,4-6,9-10,17-18H2,1-3H3,(H,29,34)/t19-/m1/s1.

What are the key properties of (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide?

(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide has a molecular weight of 592.56 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 125083017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).