N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

C36H41N3O5S — CID 133147222

About N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide

N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 133147222) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• PubChem CID: 133147222
• Molecular Formula: C36H41N3O5S
• Molecular Weight: 627.81 g/mol
• Exact Mass: 627.28
• IUPAC Name: N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
• SMILES: Cc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1
• InChI: InChI=1S/C36H41N3O5S/c1-27-13-12-16-29(23-27)25-38(33(35(41)37-36(2,3)4)24-28-14-8-6-9-15-28)34(40)26-39(45(5,42)43)30-19-21-32(22-20-30)44-31-17-10-7-11-18-31/h6-23,33H,24-26H2,1-5H3,(H,37,41)
• InChIKey: JDWKSPRBONUUAI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.81
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The IUPAC name of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide (CID 133147222) is N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Oc3ccccc3)cc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC(C)(C)C)c1.

What is the InChIKey of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

The InChIKey is JDWKSPRBONUUAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-27-13-12-16-29(23-27)25-38(33(35(41)37-36(2,3)4)24-28-14-8-6-9-15-28)34(40)26-39(45(5,42)43)30-19-21-32(22-20-30)44-31-17-10-7-11-18-31/h6-23,33H,24-26H2,1-5H3,(H,37,41).

What are the key properties of N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide?

N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 627.81 g/mol, XLogP of 6.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133147222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).