(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

C35H39N3O5S — CID 100582024

About (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide

(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (PubChem CID 100582024) has the molecular formula C35H39N3O5S and a molecular weight of 613.78 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• PubChem CID: 100582024
• Molecular Formula: C35H39N3O5S
• Molecular Weight: 613.78 g/mol
• Exact Mass: 613.26
• IUPAC Name: (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
• SMILES: CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C35H39N3O5S/c1-3-4-24-36-35(40)33(25-28-14-8-5-9-15-28)37(26-29-16-10-6-11-17-29)34(39)27-38(30-18-12-7-13-19-30)44(41,42)32-22-20-31(43-2)21-23-32/h5-23,33H,3-4,24-27H2,1-2H3,(H,36,40)/t33-/m1/s1
• InChIKey: JXWNXSJIPSYPDZ-MGBGTMOVSA-N
• XLogP: 5.45
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.78
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide (CID 100582024) is (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is CCCCNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

The InChIKey is JXWNXSJIPSYPDZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C35H39N3O5S/c1-3-4-24-36-35(40)33(25-28-14-8-5-9-15-28)37(26-29-16-10-6-11-17-29)34(39)27-38(30-18-12-7-13-19-30)44(41,42)32-22-20-31(43-2)21-23-32/h5-23,33H,3-4,24-27H2,1-2H3,(H,36,40)/t33-/m1/s1.

What are the key properties of (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide?

(2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide has a molecular weight of 613.78 g/mol, XLogP of 5.45, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-butyl-3-phenylpropanamide is sourced from PubChem (CID 100582024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).