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

C33H39N3O6S — CID 125070314

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

(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 125070314) has the molecular formula C33H39N3O6S and a molecular weight of 605.76 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• PubChem CID: 125070314
• Molecular Formula: C33H39N3O6S
• Molecular Weight: 605.76 g/mol
• Exact Mass: 605.26
• IUPAC Name: (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
• SMILES: CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C33H39N3O6S/c1-43(39,40)36(28-17-18-30-31(22-28)42-20-19-41-30)24-32(37)35(23-26-13-7-3-8-14-26)29(21-25-11-5-2-6-12-25)33(38)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,17-18,22,27,29H,4,9-10,15-16,19-21,23-24H2,1H3,(H,34,38)/t29-/m1/s1
• InChIKey: DDZNXHNHLNWQSG-GDLZYMKVSA-N
• XLogP: 4.31
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.76
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 125070314) is (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide.

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

The canonical SMILES for (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is CS(=O)(=O)N(CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NC1CCCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is DDZNXHNHLNWQSG-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39N3O6S/c1-43(39,40)36(28-17-18-30-31(22-28)42-20-19-41-30)24-32(37)35(23-26-13-7-3-8-14-26)29(21-25-11-5-2-6-12-25)33(38)34-27-15-9-4-10-16-27/h2-3,5-8,11-14,17-18,22,27,29H,4,9-10,15-16,19-21,23-24H2,1H3,(H,34,38)/t29-/m1/s1.

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

(2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 605.76 g/mol, XLogP of 4.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[benzyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 125070314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).