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

C29H41N3O6S — CID 132740815

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

N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide (PubChem CID 132740815) has the molecular formula C29H41N3O6S and a molecular weight of 559.73 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

Molecular Properties

• Compound Name: N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• PubChem CID: 132740815
• Molecular Formula: C29H41N3O6S
• Molecular Weight: 559.73 g/mol
• Exact Mass: 559.27
• IUPAC Name: N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide
• SMILES: CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O
• InChI: InChI=1S/C29H41N3O6S/c1-7-24(28(34)30-29(3,4)5)31(20-22-12-10-21(2)11-13-22)27(33)9-8-16-32(39(6,35)36)23-14-15-25-26(19-23)38-18-17-37-25/h10-15,19,24H,7-9,16-18,20H2,1-6H3,(H,30,34)
• InChIKey: YWSOVLPASBSTJN-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.73
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide (CID 132740815) is N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide.

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

The canonical SMILES for N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide is CCC(C(=O)NC(C)(C)C)N(Cc1ccc(C)cc1)C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O.

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

The InChIKey is YWSOVLPASBSTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O6S/c1-7-24(28(34)30-29(3,4)5)31(20-22-12-10-21(2)11-13-22)27(33)9-8-16-32(39(6,35)36)23-14-15-25-26(19-23)38-18-17-37-25/h10-15,19,24H,7-9,16-18,20H2,1-6H3,(H,30,34).

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

N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide has a molecular weight of 559.73 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 132740815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).