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

C34H41N3O6S — CID 133263902

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

N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133263902) has the molecular formula C34H41N3O6S and a molecular weight of 619.78 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 133263902
• Molecular Formula: C34H41N3O6S
• Molecular Weight: 619.78 g/mol
• Exact Mass: 619.27
• IUPAC Name: N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C34H41N3O6S/c1-3-44(40,41)37(29-17-18-31-32(22-29)43-20-19-42-31)24-33(38)36(23-27-14-8-7-11-25(27)2)30(21-26-12-5-4-6-13-26)34(39)35-28-15-9-10-16-28/h4-8,11-14,17-18,22,28,30H,3,9-10,15-16,19-21,23-24H2,1-2H3,(H,35,39)
• InChIKey: IGBUMEYHIMGROJ-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.78
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133263902) is N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

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

The canonical SMILES for N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is CCS(=O)(=O)N(CC(=O)N(Cc1ccccc1C)C(Cc1ccccc1)C(=O)NC1CCCC1)c1ccc2c(c1)OCCO2.

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

The InChIKey is IGBUMEYHIMGROJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O6S/c1-3-44(40,41)37(29-17-18-31-32(22-29)43-20-19-42-31)24-33(38)36(23-27-14-8-7-11-25(27)2)30(21-26-12-5-4-6-13-26)34(39)35-28-15-9-10-16-28/h4-8,11-14,17-18,22,28,30H,3,9-10,15-16,19-21,23-24H2,1-2H3,(H,35,39).

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

N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 619.78 g/mol, XLogP of 4.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133263902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).