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

C34H35N3O6S — CID 100688222

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

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100688222) has the molecular formula C34H35N3O6S and a molecular weight of 613.74 g/mol. Its IUPAC name is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
• PubChem CID: 100688222
• Molecular Formula: C34H35N3O6S
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.22
• IUPAC Name: (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)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(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H35N3O6S/c1-25-13-15-27(16-14-25)23-36(30(34(39)35-2)21-26-9-5-3-6-10-26)33(38)24-37(44(40,41)29-11-7-4-8-12-29)28-17-18-31-32(22-28)43-20-19-42-31/h3-18,22,30H,19-21,23-24H2,1-2H3,(H,35,39)/t30-/m1/s1
• InChIKey: LSBRUZQSLGJNKL-SSEXGKCCSA-N
• XLogP: 4.35
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100688222) is (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)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(=O)(=O)c1ccccc1.

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

The InChIKey is LSBRUZQSLGJNKL-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H35N3O6S/c1-25-13-15-27(16-14-25)23-36(30(34(39)35-2)21-26-9-5-3-6-10-26)33(38)24-37(44(40,41)29-11-7-4-8-12-29)28-17-18-31-32(22-28)43-20-19-42-31/h3-18,22,30H,19-21,23-24H2,1-2H3,(H,35,39)/t30-/m1/s1.

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

(2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 613.74 g/mol, XLogP of 4.35, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[2-[benzenesulfonyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100688222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).