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

C32H34N4O5S — CID 125046701

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

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide (PubChem CID 125046701) has the molecular formula C32H34N4O5S and a molecular weight of 586.71 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
• PubChem CID: 125046701
• Molecular Formula: C32H34N4O5S
• Molecular Weight: 586.71 g/mol
• Exact Mass: 586.22
• IUPAC Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCc2ccncc2)c2ccccc2)cc1
• InChI: InChI=1S/C32H34N4O5S/c1-41-29-15-13-27(14-16-29)23-36(30(37)24-35(42(2,39)40)22-26-9-5-3-6-10-26)31(28-11-7-4-8-12-28)32(38)34-21-25-17-19-33-20-18-25/h3-20,31H,21-24H2,1-2H3,(H,34,38)/t31-/m0/s1
• InChIKey: LSMLHMLMVRXYIY-HKBQPEDESA-N
• XLogP: 3.94
• TPSA: 108.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.71
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide (CID 125046701) is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide.

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

The canonical SMILES for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NCc2ccncc2)c2ccccc2)cc1.

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

The InChIKey is LSMLHMLMVRXYIY-HKBQPEDESA-N. The full InChI is InChI=1S/C32H34N4O5S/c1-41-29-15-13-27(14-16-29)23-36(30(37)24-35(42(2,39)40)22-26-9-5-3-6-10-26)31(28-11-7-4-8-12-28)32(38)34-21-25-17-19-33-20-18-25/h3-20,31H,21-24H2,1-2H3,(H,34,38)/t31-/m0/s1.

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

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide has a molecular weight of 586.71 g/mol, XLogP of 3.94, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-2-phenyl-N-(pyridin-4-ylmethyl)acetamide is sourced from PubChem (CID 125046701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).