(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide

C28H32BrN3O4S — CID 100635257

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (PubChem CID 100635257) has the molecular formula C28H32BrN3O4S and a molecular weight of 586.55 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
• PubChem CID: 100635257
• Molecular Formula: C28H32BrN3O4S
• Molecular Weight: 586.55 g/mol
• Exact Mass: 585.13
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide
• SMILES: CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C28H32BrN3O4S/c1-20(2)23-13-15-25(16-14-23)32(37(35,36)26-11-6-5-7-12-26)19-27(33)31(21(3)28(34)30-4)18-22-9-8-10-24(29)17-22/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1
• InChIKey: DERLDDCDAPJPDI-OAQYLSRUSA-N
• XLogP: 4.93
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.55
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide (CID 100635257) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(C(C)C)cc1)S(=O)(=O)c1ccccc1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?

The InChIKey is DERLDDCDAPJPDI-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H32BrN3O4S/c1-20(2)23-13-15-25(16-14-23)32(37(35,36)26-11-6-5-7-12-26)19-27(33)31(21(3)28(34)30-4)18-22-9-8-10-24(29)17-22/h5-17,20-21H,18-19H2,1-4H3,(H,30,34)/t21-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 586.55 g/mol, XLogP of 4.93, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100635257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).