(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

C26H34BrN3O6S — CID 100729146

About (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide

(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100729146) has the molecular formula C26H34BrN3O6S and a molecular weight of 596.54 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

• Compound Name: (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• PubChem CID: 100729146
• Molecular Formula: C26H34BrN3O6S
• Molecular Weight: 596.54 g/mol
• Exact Mass: 595.14
• IUPAC Name: (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide
• SMILES: CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C26H34BrN3O6S/c1-5-37(33,34)30(22-9-10-23-24(14-22)36-12-11-35-23)17-25(31)29(16-20-7-6-8-21(27)13-20)19(4)26(32)28-15-18(2)3/h6-10,13-14,18-19H,5,11-12,15-17H2,1-4H3,(H,28,32)/t19-/m0/s1
• InChIKey: XKUOGEMKOSNFTE-IBGZPJMESA-N
• XLogP: 3.57
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.54
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100729146) is (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide.

What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is CCS(=O)(=O)N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NCC(C)C)c1ccc2c(c1)OCCO2.

What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

The InChIKey is XKUOGEMKOSNFTE-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34BrN3O6S/c1-5-37(33,34)30(22-9-10-23-24(14-22)36-12-11-35-23)17-25(31)29(16-20-7-6-8-21(27)13-20)19(4)26(32)28-15-18(2)3/h6-10,13-14,18-19H,5,11-12,15-17H2,1-4H3,(H,28,32)/t19-/m0/s1.

What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide?

(2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 596.54 g/mol, XLogP of 3.57, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(3-bromophenyl)methyl-[2-[2,3-dihydro-1,4-benzodioxin-6-yl(ethylsulfonyl)amino]acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100729146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).