(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

C24H32BrN3O4S — CID 125104885

About (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (PubChem CID 125104885) has the molecular formula C24H32BrN3O4S and a molecular weight of 538.51 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• PubChem CID: 125104885
• Molecular Formula: C24H32BrN3O4S
• Molecular Weight: 538.51 g/mol
• Exact Mass: 537.13
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
• SMILES: Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1
• InChI: InChI=1S/C24H32BrN3O4S/c1-17-9-7-12-21(13-17)28(33(6,31)32)16-22(29)27(15-19-10-8-11-20(25)14-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)/t18-/m1/s1
• InChIKey: KGAVFJLWXGHCQA-GOSISDBHSA-N
• XLogP: 3.86
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide (CID 125104885) is (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is Cc1cccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(C)(=O)=O)c1.

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

The InChIKey is KGAVFJLWXGHCQA-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32BrN3O4S/c1-17-9-7-12-21(13-17)28(33(6,31)32)16-22(29)27(15-19-10-8-11-20(25)14-19)18(2)23(30)26-24(3,4)5/h7-14,18H,15-16H2,1-6H3,(H,26,30)/t18-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide has a molecular weight of 538.51 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125104885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).