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

C27H37N3O6S — CID 132733898

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

N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 132733898) has the molecular formula C27H37N3O6S and a molecular weight of 531.68 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132733898
• Molecular Formula: C27H37N3O6S
• Molecular Weight: 531.68 g/mol
• Exact Mass: 531.24
• IUPAC Name: N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C27H37N3O6S/c1-7-22(26(32)28-27(3,4)5)29(17-20-10-8-9-19(2)15-20)25(31)18-30(37(6,33)34)21-11-12-23-24(16-21)36-14-13-35-23/h8-12,15-16,22H,7,13-14,17-18H2,1-6H3,(H,28,32)
• InChIKey: MCXYUYWYEXPYHM-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.68
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 132733898) is N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1cccc(C)c1)C(=O)CN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is MCXYUYWYEXPYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O6S/c1-7-22(26(32)28-27(3,4)5)29(17-20-10-8-9-19(2)15-20)25(31)18-30(37(6,33)34)21-11-12-23-24(16-21)36-14-13-35-23/h8-12,15-16,22H,7,13-14,17-18H2,1-6H3,(H,28,32).

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

N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 531.68 g/mol, XLogP of 3.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132733898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).