(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C30H36BrN3O4S — CID 125089710

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125089710) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 125089710
• Molecular Formula: C30H36BrN3O4S
• Molecular Weight: 614.61 g/mol
• Exact Mass: 613.16
• IUPAC Name: (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H36BrN3O4S/c1-21(2)18-32-30(36)24(5)33(19-25-10-9-11-26(31)17-25)29(35)20-34(27-15-22(3)14-23(4)16-27)39(37,38)28-12-7-6-8-13-28/h6-17,21,24H,18-20H2,1-5H3,(H,32,36)/t24-/m1/s1
• InChIKey: XPZSJGHIQCNDGU-XMMPIXPASA-N
• XLogP: 5.45
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.61
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125089710) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is Cc1cc(C)cc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NCC(C)C)S(=O)(=O)c2ccccc2)c1.

What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is XPZSJGHIQCNDGU-XMMPIXPASA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-21(2)18-32-30(36)24(5)33(19-25-10-9-11-26(31)17-25)29(35)20-34(27-15-22(3)14-23(4)16-27)39(37,38)28-12-7-6-8-13-28/h6-17,21,24H,18-20H2,1-5H3,(H,32,36)/t24-/m1/s1.

What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide?

(2R)-2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 614.61 g/mol, XLogP of 5.45, 11 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)-3,5-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125089710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).