(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

C31H38BrN3O4S — CID 100575705

About (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100575705) has the molecular formula C31H38BrN3O4S and a molecular weight of 628.63 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 100575705
• Molecular Formula: C31H38BrN3O4S
• Molecular Weight: 628.63 g/mol
• Exact Mass: 627.18
• IUPAC Name: (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C31H38BrN3O4S/c1-6-7-19-33-31(37)25(5)34(20-26-13-15-27(32)16-14-26)30(36)21-35(29-10-8-9-23(3)24(29)4)40(38,39)28-17-11-22(2)12-18-28/h8-18,25H,6-7,19-21H2,1-5H3,(H,33,37)/t25-/m1/s1
• InChIKey: RWWGMPCRPYOPDZ-RUZDIDTESA-N
• XLogP: 5.90
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.63
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide (CID 100575705) is (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

The InChIKey is RWWGMPCRPYOPDZ-RUZDIDTESA-N. The full InChI is InChI=1S/C31H38BrN3O4S/c1-6-7-19-33-31(37)25(5)34(20-26-13-15-27(32)16-14-26)30(36)21-35(29-10-8-9-23(3)24(29)4)40(38,39)28-17-11-22(2)12-18-28/h8-18,25H,6-7,19-21H2,1-5H3,(H,33,37)/t25-/m1/s1.

What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide?

(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 628.63 g/mol, XLogP of 5.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100575705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).