(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide

C32H40BrN3O6S — CID 100575516

About (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100575516) has the molecular formula C32H40BrN3O6S and a molecular weight of 674.66 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 100575516
• Molecular Formula: C32H40BrN3O6S
• Molecular Weight: 674.66 g/mol
• Exact Mass: 673.18
• IUPAC Name: (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40BrN3O6S/c1-7-8-15-34-32(38)24(4)35(20-25-9-11-26(33)12-10-25)31(37)21-36(27-17-22(2)16-23(3)18-27)43(39,40)28-13-14-29(41-5)30(19-28)42-6/h9-14,16-19,24H,7-8,15,20-21H2,1-6H3,(H,34,38)/t24-/m0/s1
• InChIKey: IRTOMBRMHQJPGX-DEOSSOPVSA-N
• XLogP: 5.61
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide?

The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide (CID 100575516) is (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide.

What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide?

The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.

What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide?

The InChIKey is IRTOMBRMHQJPGX-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H40BrN3O6S/c1-7-8-15-34-32(38)24(4)35(20-25-9-11-26(33)12-10-25)31(37)21-36(27-17-22(2)16-23(3)18-27)43(39,40)28-13-14-29(41-5)30(19-28)42-6/h9-14,16-19,24H,7-8,15,20-21H2,1-6H3,(H,34,38)/t24-/m0/s1.

What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide?

(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 674.66 g/mol, XLogP of 5.61, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100575516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).