(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

C31H37N3O6S — CID 125046171

About (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (PubChem CID 125046171) has the molecular formula C31H37N3O6S and a molecular weight of 579.72 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• PubChem CID: 125046171
• Molecular Formula: C31H37N3O6S
• Molecular Weight: 579.72 g/mol
• Exact Mass: 579.24
• IUPAC Name: (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide
• SMILES: COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1
• InChI: InChI=1S/C31H37N3O6S/c1-39-27-17-15-25(16-18-27)22-34(29(35)23-33(41(2,37)38)21-24-10-5-3-6-11-24)30(26-12-7-4-8-13-26)31(36)32-20-28-14-9-19-40-28/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,32,36)/t28-,30-/m0/s1
• InChIKey: BSSVACPWWKPZDG-JDXGNMNLSA-N
• XLogP: 3.52
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.72
LogP ≤ 5	3.52
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]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?

The IUPAC name of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide (CID 125046171) is (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide.

What is the SMILES notation for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?

The canonical SMILES for (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is COc1ccc(CN(C(=O)CN(Cc2ccccc2)S(C)(=O)=O)[C@H](C(=O)NC[C@@H]2CCCO2)c2ccccc2)cc1.

What is the InChIKey of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?

The InChIKey is BSSVACPWWKPZDG-JDXGNMNLSA-N. The full InChI is InChI=1S/C31H37N3O6S/c1-39-27-17-15-25(16-18-27)22-34(29(35)23-33(41(2,37)38)21-24-10-5-3-6-11-24)30(26-12-7-4-8-13-26)31(36)32-20-28-14-9-19-40-28/h3-8,10-13,15-18,28,30H,9,14,19-23H2,1-2H3,(H,32,36)/t28-,30-/m0/s1.

What are the key properties of (2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide?

(2S)-2-[[2-[benzyl(methylsulfonyl)amino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide has a molecular weight of 579.72 g/mol, XLogP of 3.52, 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]-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 125046171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).