(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H33N3O6S — CID 125054032

About (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 125054032) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 125054032
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33N3O6S/c1-4-39(35,36)32(24-13-14-26-27(17-24)38-20-37-26)19-28(33)31(18-23-12-8-9-21(2)15-23)25(29(34)30-3)16-22-10-6-5-7-11-22/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)/t25-/m1/s1
• InChIKey: XGUPBHRVBVVUEH-RUZDIDTESA-N
• XLogP: 3.27
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 125054032) is (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(C)c1)[C@H](Cc1ccccc1)C(=O)NC)c1ccc2c(c1)OCO2.

What is the InChIKey of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is XGUPBHRVBVVUEH-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-4-39(35,36)32(24-13-14-26-27(17-24)38-20-37-26)19-28(33)31(18-23-12-8-9-21(2)15-23)25(29(34)30-3)16-22-10-6-5-7-11-22/h5-15,17,25H,4,16,18-20H2,1-3H3,(H,30,34)/t25-/m1/s1.

What are the key properties of (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

(2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 551.67 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[1,3-benzodioxol-5-yl(ethylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 125054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).