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

C32H40BrN3O8S — CID 100569154

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100569154) has the molecular formula C32H40BrN3O8S and a molecular weight of 706.66 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide
• PubChem CID: 100569154
• Molecular Formula: C32H40BrN3O8S
• Molecular Weight: 706.66 g/mol
• Exact Mass: 705.17
• IUPAC Name: (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide
• SMILES: CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H40BrN3O8S/c1-7-8-16-34-32(38)22(2)35(20-23-10-9-11-24(33)17-23)31(37)21-36(27-18-25(41-3)12-14-28(27)42-4)45(39,40)26-13-15-29(43-5)30(19-26)44-6/h9-15,17-19,22H,7-8,16,20-21H2,1-6H3,(H,34,38)/t22-/m1/s1
• InChIKey: FRAYWIJOHPHVLT-JOCHJYFZSA-N
• XLogP: 5.01
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.66
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide (CID 100569154) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide.

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

The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.

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

The InChIKey is FRAYWIJOHPHVLT-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H40BrN3O8S/c1-7-8-16-34-32(38)22(2)35(20-23-10-9-11-24(33)17-23)31(37)21-36(27-18-25(41-3)12-14-28(27)42-4)45(39,40)26-13-15-29(43-5)30(19-26)44-6/h9-15,17-19,22H,7-8,16,20-21H2,1-6H3,(H,34,38)/t22-/m1/s1.

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

(2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 706.66 g/mol, XLogP of 5.01, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100569154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).