(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C29H33N3O6S — CID 100688252

About (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100688252) has the molecular formula C29H33N3O6S and a molecular weight of 551.67 g/mol. Its IUPAC name is (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100688252
• Molecular Formula: C29H33N3O6S
• Molecular Weight: 551.67 g/mol
• Exact Mass: 551.21
• IUPAC Name: (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• SMILES: CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C29H33N3O6S/c1-21-9-11-23(12-10-21)19-31(25(29(34)30-2)17-22-7-5-4-6-8-22)28(33)20-32(39(3,35)36)24-13-14-26-27(18-24)38-16-15-37-26/h4-14,18,25H,15-17,19-20H2,1-3H3,(H,30,34)/t25-/m1/s1
• InChIKey: IROMIWDPDZADPJ-RUZDIDTESA-N
• XLogP: 2.92
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.67
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The IUPAC name of (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100688252) is (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

What is the SMILES notation for (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The canonical SMILES for (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1ccc(C)cc1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

What is the InChIKey of (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

The InChIKey is IROMIWDPDZADPJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33N3O6S/c1-21-9-11-23(12-10-21)19-31(25(29(34)30-2)17-22-7-5-4-6-8-22)28(33)20-32(39(3,35)36)24-13-14-26-27(18-24)38-16-15-37-26/h4-14,18,25H,15-17,19-20H2,1-3H3,(H,30,34)/t25-/m1/s1.

What are the key properties of (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?

(2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 551.67 g/mol, XLogP of 2.92, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100688252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).