2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

C33H36N4O5S — CID 133236247

About 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (PubChem CID 133236247) has the molecular formula C33H36N4O5S and a molecular weight of 600.74 g/mol. Its IUPAC name is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

Molecular Properties

• Compound Name: 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• PubChem CID: 133236247
• Molecular Formula: C33H36N4O5S
• Molecular Weight: 600.74 g/mol
• Exact Mass: 600.24
• IUPAC Name: 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide
• SMILES: COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCc2cccnc2)cc1
• InChI: InChI=1S/C33H36N4O5S/c1-42-30-17-15-28(16-18-30)24-37(32(38)25-36(43(2,40)41)23-27-12-7-4-8-13-27)31(20-26-10-5-3-6-11-26)33(39)35-22-29-14-9-19-34-21-29/h3-19,21,31H,20,22-25H2,1-2H3,(H,35,39)
• InChIKey: HXSHGOMUVNZJCH-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.74
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The IUPAC name of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide (CID 133236247) is 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide.

What is the SMILES notation for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The canonical SMILES for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NCc2cccnc2)cc1.

What is the InChIKey of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

The InChIKey is HXSHGOMUVNZJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O5S/c1-42-30-17-15-28(16-18-30)24-37(32(38)25-36(43(2,40)41)23-27-12-7-4-8-13-27)31(20-26-10-5-3-6-11-26)33(39)35-22-29-14-9-19-34-21-29/h3-19,21,31H,20,22-25H2,1-2H3,(H,35,39).

What are the key properties of 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide?

2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide has a molecular weight of 600.74 g/mol, XLogP of 3.81, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-3-phenyl-N-(pyridin-3-ylmethyl)propanamide is sourced from PubChem (CID 133236247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).