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

C28H39N3O6S — CID 125098441

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

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide (PubChem CID 125098441) has the molecular formula C28H39N3O6S and a molecular weight of 545.70 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide.

Molecular Properties

• Compound Name: N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide
• PubChem CID: 125098441
• Molecular Formula: C28H39N3O6S
• Molecular Weight: 545.70 g/mol
• Exact Mass: 545.26
• IUPAC Name: N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide
• SMILES: Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C28H39N3O6S/c1-20-10-7-8-11-22(20)19-30(21(2)27(33)29-28(3,4)5)26(32)12-9-15-31(38(6,34)35)23-13-14-24-25(18-23)37-17-16-36-24/h7-8,10-11,13-14,18,21H,9,12,15-17,19H2,1-6H3,(H,29,33)/t21-/m1/s1
• InChIKey: SHTJQCHENGIKQE-OAQYLSRUSA-N
• XLogP: 3.64
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.70
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide (CID 125098441) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide.

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

The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide is Cc1ccccc1CN(C(=O)CCCN(c1ccc2c(c1)OCCO2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C.

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

The InChIKey is SHTJQCHENGIKQE-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H39N3O6S/c1-20-10-7-8-11-22(20)19-30(21(2)27(33)29-28(3,4)5)26(32)12-9-15-31(38(6,34)35)23-13-14-24-25(18-23)37-17-16-36-24/h7-8,10-11,13-14,18,21H,9,12,15-17,19H2,1-6H3,(H,29,33)/t21-/m1/s1.

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

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide has a molecular weight of 545.70 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(2-methylphenyl)methyl]butanamide is sourced from PubChem (CID 125098441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).